Projects for Physics Students 2017/18

1.
Light Trapping Photovoltaics
Supervisor: Professor Werner Blau
Location: TCD

Incorporating Carbon Nanotubes (CNT) into photovoltaic devices can play two
important roles. First, doing so provides a means to measure relevant physical (e.g.,
electronic, optical) properties of the CNTs themselves. Second, such devices have
great potential for applications. Many envisaged practical applications can be based
on dense Carbon Nanotube (CNT) carpets. Thus, a device structure of note is the
light-trapping design envisaged here. The CNTs are grown vertically in a pattern on
Si. The remainder of the device is fabricated with subsequent perovskite films
followed by a transparent conductive-oxide (TCO). The benefit is the multiple
scattering of the incident photons, thus ensuring nearly complete absorption in the
thin active layer. A simple planar device has one opportunity for a photon to be
absorbed and create an electron-hole pair. This design enhances the absorption by
light trapping. This does not take advantage of the PV effect of the CNTs
themselves, but relies on the high conductivity of the CNTs so that it acts simply as a
charge carrier. Its advantage here over conductors is its high aspect ratio, which
cannot be achieved currently with metals.

2.
All-Optical Switching
Supervisor: Professor Werner Blau
Location: TCD

The all-optical switch is a key component in high-speed optical communication

networks. In a switch device, due to the nonlinear optical interaction of light and
matter, the input optical signal can be controlled between “ON” and “OFF” states by
another pump beam, realising optical signal switching. The unique nonlinear optical
responses of 2D nanostructures make them very interesting candidates for all-optical
switching devices. The high intensity pump beam will change the state of excitons in
these nanostructures, resulting in a modulation of the signal pulses. In this project,
planar films will be adopted for the initial optical switching test. For further improving
switch performance, we will try two additional designs:
1) Employing multi-spin-coating or extrusion process technique to fabricate a 1-D
photonic crystal optical switch
2) Using ion beam etching technique to fabricate a 2-D photonic crystal structure in
biomaterial-polymer films.
The optical switches will be tested in the CRANN ultrafast laser pump-probe
experiments.

Page 1 of 22
3.
Orientation of Nanocarbons in Composites
Supervisor: Professor Werner Blau
Location: TCD

In photonic device applications, it is desirable to have the active nanoparticles

oriented preferentially in a certain orientation as opposed to a random orientation.
This will allow us to capitalize on their unique attributes: polarized emission and
absorption, angular dependence of optical nonlinearity, external electric field
modulation of fluorescence, etc. An oriented ensemble dispersed in an optical
waveguide will show anisotropy in the linear and nonlinear response, as well as
property changes in response to an externally applied electric field. After the polymer
is spin cast onto the substrate, an electric field will be applied that serves to orient
the dopants. The electric field is present throughout the polymer bake process, thus
trapping the Nanocarbon in the oriented state. The buried electrodes can also be
used to apply an external electric field to induce switching when the photonic device
is in operation mode. A compromise is necessary in this technique, as the
conductive electrodes have to be set sufficiently distant from the optical mode guided
by the waveguide to eliminate free carrier absorption and shorting by the conducting
Nanocarbons. However, for the voltages to remain reasonable, it is desirable to
minimize their distance. Using an electric field of 10V/m as a rough guide and a 30
µm gap size for sufficient isolation from the optical mode, then the required
alignment voltage is 300 V.

4.
Plasmonics for enhanced light emitting devices
Supervisor: Professor Louise Bradley
Location: TCD

Current down conversion based light emitting diodes depend on radiative energy
transfer from the electrically pumped quantum well to the light emitting quantum
dots. Nonraditave energy transfer has the potential to be more efficient but suffers
from a very limited energy transfer distance. Work in the Bradley group has shown
that arrays of nanoscale metallic features can be used to increase the energy
transfer distance and efficiency. The principle has been validated in optically pumped
QW_QD devices. These plasmon-coupled systems can offer new functionalities and
improved performances in terms of light emission, colour conversion and light
harvesting. This project will extend this study to novel electrically contacted QW
devices. The plasmonic arrays will be fabricated using e-beam lithography or He-ion
lithography. The QDs are deposited using the spin coating technique.
Complementary photoluminescence (spectral and time-resolved) and
electroluminescence will be used to investigate the energy transfer for light emission
and light harvesting.

Page 2 of 22
5.
Energy transfer in novel optically activated nanostructures
Supervisor: Professor Louise Bradley
Location: TCD

New quantum dot structures such as the dot in a rod or balalaika shaped-quantum
dot have been recently synthesized by the Gun’ko group in the School of Chemistry.
This project will explore the concentration dependence of nonradiative energy
transfer between these novel structures in monolayer and bilayer structures. The
Layer-by-Layer technique will be used to fabricate the layered structures. The energy
transfer process will be characterized using absorption, photoluminescence
excitation, photoluminescence and time-resolved photoluminescence
measurements. These techniques can be used to quantify the energy transfer rate
and efficiency. These novel quantum dots also exhibit signatures of chirality. Chirality
can be detected using circular dichroism (CD) spectroscopy, with a difference in the
absorbance for left and right circularly polarised light evident for samples with chiral
molecules. The origin of the chirality will also be explored using a variety of
techniques techniques and the possibility to enhance the chirality in the presence of
enhanced of local electromagnetic field in proximity to plasmonic components will
also be investigated.

6.
Printed transistors from networks of nano-materials
Supervisor: Professor Jonathan Coleman
Location: TCD

With the advent of the internet of things, printed electronics is becoming an

increasing important research area. Most printed transistors are fabricated from
organic molecules which suffer from relatively low mobility. Recently, it has become
clear that nanomaterials can easily be printed using standard inkjet printers and that
the resultant nanosheet networks can be used as active channels in transistors. This
project will involve printing networks of semiconducting nanotubes of the inorganic
compound, WS2. These networks will be characterised as active channel materials
by measuring the source-drain voltage as a function of gate voltage in a field-effect-
transistor arrangement. Once switching of current has been measured, we will
attempt to print all-printed, all-nanotube transistors using carbon nanotubes as the
electrodes, WS2 nanotubes as the channel and Boron Nitride nanotubes as the
dielectric.

Page 3 of 22
7.
Medical sensors from silver nano-platelet/polymer composites
Supervisor: Professor Jonathan Coleman
Location: TCD

Sensors which can measure strain, pressure and impact are becoming increasingly
important for applications such as wearable health monitors which can track blood
pressure and breathing. The simplest way to produce such sensors is to mix a
conductive nanomaterial with an elastomer (a very stretchy polymer). While the
nanomaterial renders the polymer conductive, deforming the polymer disrupts the
connections between nanoparticles thus increasing the composite resistance in
proportion to the deformation. However, such composites are generally too resistive
for most applications. This project will explore new, highly conductive, composites by
mixing silver nano-platelets (2D sheets of silver) with elastomers. The first step will
be to measure the composite conductivity as a function of silver content. Here we
would expect a sharp increase above some threshold silver content: the percolation
threshold. You will then deform the composites and measure how the resistance
changes with strain, leading to the sensor sensitivity. We expect the sensitivity to be
maximised at the percolation threshold, falling off at higher contents. The aim is to
find the optimum silver content where the both conductivity and sensitivity are
sufficiently high. Once this sweet spot is identified, you will print composite sensors
using inkjet printers with the aim of creating a wearable device.

8.
Mechanics of nanotube-nanosheet composites.
Supervisor: Professor Jonathan Coleman
Location: TCD

2D nanosheets are important for a number of applications such as battery or

catalytic electrodes, where they are found in the form of networks of billions of
weakly bonded nanosheets. However, such applications can involve the generation
of large stresses which typically result in the mechanical failure of the network (it
breaks). Typically, there is a critical crack thickness (CCT), above which the network
will fail. In practise, one wants the CCT to be as large as possible. We have shown
that the CCT can be increased dramatically by adding nanotubes to the nanosheet
network. However, it is unknown how big the CCT can be or how it is related to
nanotube content. This project will incorporate a number of related strands. First, it
will measure the CCT for composites of graphene nanosheets mixed with nanotubes
as a function of nanosheet content. In addition, for composites with large CCT, we
will test whether the composite strength is thickness independent (as continuum
mechanics would predict), gaining knowledge which will be important for practical
electrode design. Finally, some nanosheet networks needed to be reinforced without
increasing their electrical conductivity (as adding nanotubes does). We will attempt
to achieve this by preparing composites of boron nitride (BN) nanosheets mixed with
BN nanotubes and studying their mechanics.

Page 4 of 22
9.
Fresnel Lens in silicon nitride waveguides
Supervisor: Professor John Donegan
Location: TCD

Light travelling in waveguides excites various modes that are determined by the
waveguides size, material composition and refractive index. For many applications, it is
important to be able to focus light within the waveguide rather than using an external
optical lens system. A Fresnel lens is an optical device in which a pattern of holes in the
waveguide are designed to focus the light to a point. The pattern is determined by the
light wavelength and the focal length. In this project, we will look first at the diffraction of
light within the waveguide with a single slot and then we will look at the use of various
patterns in the focussing of the light. We will examine the side modes that are produced
in such a design and how interference effects can be used to minimise such side modes.
Our work will be based on the use of silicon nitride waveguides. The project will involve
the fabrication of the Fresnel lens structures, the analysis of waveguide modes and the
study of focussing properties of the lens.

10.
Novel plasmonic materials based on Au alloy materials
Supervisor: Professor John Donegan
Location: TCD

Gold (Au) and silver (Ag) are the key plasmonic elements exhibiting resonances in
the visible region of the spectrum. For several applications, these metallic structures
will be put under extreme conditions where they will be used at high temperature and
under high-intensity light. Recent studies show that the plasmonic materials degrade
rapidly in applications such as heat-assisted magnetic recording. Alloying the Au and
Ag with other elements including copper will be examined in this project. Alloying
generally improves the mechanical properties of metallic films and will be examined
in this project to see how high temperature and high optical intensity affect its
operation. In the project, films of different alloy composition will be deposited and
studies of degradation of the films under intense optical excitation will be carried out.

11.
Novel perovskite materials for photonic applications
Supervisor: Professor John Donegan
Location: TCD

There has been a very large amount of research work on the optical properties of
both organic and inorganic perovskite materials. The major application area is in
solar cells, but there are also many other applications where arrays of both lasers
and photodetectors are required. In this project, we will first synthesise a range of
perovskites materials in single crystal form. Next, these materials will be processed
into layer structures and an array of laser and photodetector devices will be
developed. We will study how the preparation conditions including thermal annealing

Page 5 of 22
can be used to improve the quantum efficiency of the devices. A study of the long
term stability of the materials and the devices will be carried out.

12.
Theory of optical topological insulators
Supervisor: Professor Paul Eastham
Location: TCD

Topological insulators are materials where the electrons orbit in knots. They behave
much like ordinary insulators, except at an edge, where there has to be a conducting
region. While this classification is now quite well understood for electrons, it should
apply to other waves too, and in particular to light. In this project you will develop and
analyze models of light propagating in structured materials, identify the structures
where the photonic states have non-trivial topology, and demonstrate the physical
consequences of this at an edge. This is a theoretical project which will require both
analytical work as well as the development of simulations using Mathematica and
other tools.

OR

Entanglement in open quantum systems

A quantum-mechanical system, like a pair of spins, is entangled when its

wavefunction does not factorize into components representing its constituent parts.
Entanglement is the resource used by quantum computers to outperform classical
computers, and the most radical difference between quantum and classical
mechanics. Unfortunately entanglement is fragile, and destroyed by the interactions
between a quantum system and its environment. In this project you will write a
Python code to calculate how this occurs in an exactly solvable model. You will use
this code to explore how entanglement is destroyed, how it can be protected against
the effects of an environment, and the validity of different theoretical methods. This
project is theoretical and will involve both analytical and numerical work.

13.
Physical properties of disordered networks
Supervisor: Mauro Ferreira
Location: TCD

Thin films composed of networks made of an array of low-dimensional objects

(nanowires, 2D nano-sheets, etc) have been attracting a lot of attention due to their
promising physical properties. The goal of the present project is to develop simple
theoretical models capable of describing the physical properties of such networks.
Transport, optical, thermal and magnetic are some of the possible physical
properties to be investigated. In order to achieve this, we must separate the project
in two complementary parts: one involving the development of a macroscopic model
and another which consists of the microscopic details of the network. The student

Page 6 of 22
will be in charge of developing such models and will involve good analytical and
numerical skills.

14.
Computer simulations of foam-fibre dispersions
Supervisor: Stefan Hutzler
Location: TCD

Liquid foams are used in the production process of novel fibrous materials. A model
has recently been developed by the TCD Foams group for the flow of foam fibre
dispersions in two dimensions.

The aims of this project are firstly the introduction of fibre roughness into the model
and secondly its extension to three dimensions. The work will be carried out in close
collaboration with a PhD student.

VJ Langlois and S Hutzler, Dynamics of a flexible fibre in a sheared two-dimensional foam: numerical
simulations, Colloids and Surfaces A: Physicochemical and Engineering Aspects (in press, 2017).
http://www.sciencedirect.com/science/article/pii/S0927775717302315

15.
Experiments on foam drainage
Supervisor: Stefan Hutzler
Location: TCD

Once a foam is formed, liquid drains from it, driven by gravity. This mainly
experimental project will examine several aspects of foam drainage, including its role
in overall stability of the foam, foam fractionation (separation of surface active
material out of a bulk solution), and bubble rearrangements. The work, which will
also contribute to the setting-up of an apparatus for measurement of electrical
conductivity of a foam, will be carried out in close collaboration with a postdoctoral
researcher.

Hutzler S, Lösch D, Carey E, Weaire D, Hloucha M and Stubenrauch C (2011), Evaluation of a

steady-state test of foam stability', Philosophical Magazine, 91, 537-552.

Page 7 of 22
16.
Pulsed laser deposition of nanoparticle films of titanium nitride
Supervisors: Professor James G Lunney and Professor Louise Bradley
Location: TCD

Pulsed laser deposition (PLD) provides a relatively simple and convenient method
for the preparation of thin films of functional materials for research. Both nanosecond
and femtosecond lasers can be used [1]. Previously we have used PLD to
nanoparticle films of silver and gold. These NP films display a plasmonic resonance
in the visible and can be used for optical application such as surface enhanced
Raman spectroscopy (SERS). We have also demonstrated that plasmonic silver can
be made using PLD at atmospheric pressure. This project will explore the feasibility
of using PLD to make NP films of titanium nitride, which also has a plasmonic
resonance in the visible, but is more is a more robust material for some applications
[2].
[1] I. Mirza, G. O’Connell, J. J. Wang and J. G. Lunney J G 2014 Comparison of
nanosecond and femtosecond pulsed laser deposition of silver nanoparticle films
Nanotechnology 25 265301
[2] V. N. Gururaj, J. L. Schroeder, X. Ni, A. V. Kildishev, T. D. sands and A. Boltasseva,
2012. Titanium nitride as a plasmonic materials for visible and near-infrared wavelengths
Optical Materials Express, 2 478.

17.
Magnetohydrodynamic heating and control of laser produced plasma
Supervisor: Professor James G Lunney
Location: TCD

We have recently demonstrated that a pulsed magnetic field can be used to

inductively heat and focus a laser produced plasma in vacuum [1]. Arising from that
work, we wish to explore some new approaches to using a combination of high
discharge currents and strong magnetic fields to heat, and control the expansion
dynamics of, a laser produced plasma.

[1} J. R. Creel, T. Donnelly and J. G. Lunney 2016 Heating and compression of a laser
produced plasma in a pulsed a magnetic field, Applied Physics Letters 109 071104.

Page 8 of 22
18.
A study of growth and magnetic properties of Au-capped Fe atomic-width
nanowire arrays self-assembled on a vicinal platinum single crystal surface.
Supervisor: Professor Cormac McGuinness
Location: TCD

The magnetic properties of bare Fe atomic-width and height nanowires grown by

self-assembly at the step edges of platinum vicinal single crystal stepped surfaces
such as Pt(997) have been investigated in the past [1]. Capping such self-assembled
nanowire arrays by a few monolayers of gold is expected to change greatly the
magnetic behaviour of these systems as has been observed to occur for cobalt
nanowires [2]. The self-assembled growth of Fe nanowires on Pt(997) will be
attempted and these nanowires will be capped with an ultra-thin Au layer.
Preparation of the Pt(997) surface and the growth of these nanowires will occur in
ultra-high vacuum (UHV) chambers. In UHV the growth will be characterised by low
energy electron diffraction (LEED) and Auger electron spectroscopy (AES) and also
by in-situ reflection anisotropy spectroscopy (RAS) in the visible and near-visible
regions. Upon successful growth then the capping layer prevents oxidation upon
removal from the chamber and ex-situ magnetic measurements such as magneto-
optic Kerr effect (or RAS-MOKE) measurements will measure the magnetic
hysteresis of the Au-capped Fe nanowire arrays at room temperature and at a range
of temperatures below room temperature. In addition, further ex-situ measurements
by x-ray photoemission spectroscopy (XPS) can serve to confirm the electronic
structure and metallicity of the capped Fe nanowires. It is the intention that these
samples will then be studied at synchrotron radiation sources by x-ray magnetic
circular dichroism (XMCD) techniques. The student will become skilled in many
aspects of surface science, vacuum technology and analytical techniques.

[1] R. Cheng, K.Y. Guslienko, F.Y. Fradin, J.E. Pearson, H.F. Ding, D. Li, and S.D. Bader, Phys. Rev.
B 72, 014409 (2005).
[2] M.J. Duignan, J.P. Cunniffe, P.-A. Glans, E. Arenholz, C. McGuinness, and J.F. McGilp, Phys.
Status Solidi 253, 241 (2016).

Or

A study of in-situ and in-operando OFET device relevant thin films and their
application in diagnostics.
Supervisor: Professor Cormac McGuinness with Maria Daniela Angione
(AMBER/Chemistry)
Location: TCD

Advances, over the past two decades, in electronic and functional materials
development has seen Organic-Field Effect Transistors (OFET) devices emerging
as a powerful platform for applications in sensing and diagnostics [1]. OFETs have
been fabricated on SiO2/Si substrates having as electronic active layer
polythiophene-based organic semiconductors. Selectivity, sensitivity and single
molecule detection has been achieved through an ad hoc carbohydrates modification
Page 9 of 22
strategy of the organic semiconductor thin film. These glycosylated OFET devices
have demonstrated exceptional sensitivity to measure very small concentration of
swine flu virus (H1N1) with a strong effect on the OFET device I-V behaviour
following virus detection. A surface science investigation of the functional attachment
chemistry, influencing the sensitivity of these OFET devices, will proceed via
measurements from spin-coated thin films studied through both x-ray photoemission
spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). Optical
surface science studies by reflectance anisotropy spectroscopy (RAS) of these thin
films, obtained in situ and simultaneous with the photoemission data will be acquired.
These will be compared with RAS studies of these thin films and OFET devices
obtained in operando, i.e. while the OFET device is in operation, measuring the RAS
before, after and during the exposure to the H1N1 analyte. The design and
implementation of the optical setup for such an in-operando RAS measurement is
one of the key necessities and anticipated outcomes of the project. The student will
become skilled in many aspects of surface science, vacuum technology and
analytical techniques.

[1] Lin P, Yan F., Adv Mater. 2012, 24(1):34-51

Or

Memristive current-voltage characteristics and spatial distribution of

electromigrated oxygen vacancies in undoped TiO2 and transition metal doped
TiO2.
Supervisor: Professor Cormac McGuinness and Professor HongZhou Zhang
Location: TCD

Oxygen vacancies in titanium dioxide are of interest as their spatial distribution can
be manipulated by electric fields giving rise to hysteretic current-voltage behaviours,
dubbed memristance, an effect which can serve as the basis for non-volatile
memories [1]. Oxygen vacancies in titanium dioxide bulk or thin-film samples can be
produced by high temperature annealing in vacuum. Voltages across small length
scales give very high electric fields and can cause oxygen anions to electromigrate
towards an anode with the vacancy in the lattice migrating in the opposite direction.
At high-temperature the energy barrier against vacancy diffusion is overcome
through thermal energy and electromigration across large length scales with small
electric fields is possible. In this experiment an ultra-high vacuum purpose built
electromigration chamber will be used to produce vacancies, manipulate vacancies
and produce inhomogeneous oxygen vacancy distributions that will freeze out as
temperature is reduced. The student will investigate the resultant I-V behaviour in
both bulk titanium dioxide crystals and in thin films of titanium dioxide, some of the
latter of which are to be doped with other transition metals. The spatial distribution of
vacancies in these electromigrated TiO2 materials will be probed by optical methods,
x-ray photoemission spectroscopy (XPS) methods and by electron-beam based
cathodoluminescence (CL) methods available at electron microscopes in the
Advanced Microscopy Laboratory (AML). The student will become skilled in many
aspects of surface science, vacuum technology and analytical techniques.

Page 10 of 22
[1] D.B. Strukov, G.S. Snider, D.R. Stewart, and R.S. Williams, Nature 453, 80 (2008).

Or

A study of Mn and MnO thin films on Ru surfaces – investigation into lowered

MnO reduction due to bimetallic catalysis
Supervisor: C. McGuinness
Location: TCD

Solid oxide fuel cells (SOFC) are a strong candidate for use as a future source of
environmentally stable renewable energy. The basic operation of SOFCs requires
only the input of air as a source of oxygen, which undergoes an oxygen reduction
reaction (ORR) catalysed by the cathode electrode. This ORR can be expressed in
simple terms as a dissociation/reduction interaction between gaseous oxygen and
the cathode surface, which converts O2 into negatively charged oxygen ions.
However, the high operational temperature (>800 °C) required for current, state of
the art, SOFC cathodes has been identified as the major barrier to widespread
SOFC use. As such, a research goal is to improve SOFC efficiency by identifying
alternative cathode materials capable of catalysing the ORR at lower temperatures.
Promising results have recently been achieved, with manganese/ruthenium cathode
surfaces showing evidence for ORR at temperatures as low as 500 °C.
To further the understanding of this behaviour monolayers (ML) or several
monolayers of manganese on a single crystal Ru(0001) surface, their oxidation to
MnO and the subsequent reduction to Mn and the temperature dependence of this
will be studied. Mn layers are known to grow pseuodmorphically with the underlying
Ru surface until islanding occurs after 6 ML. This investigation will occur via ultra-
high vacuum (UHV) surface science analysis techniques, inclusive of x-ray and
ultraviolet photoemission spectroscopies (XPS and UPS), and low energy electron
diffraction (LEED) as part of a fully in-situ growth and analysis experimental
procedure. The three stage procedure will involve the cleaning and preparation of a
clean Ru(0001) surface, the in-situ growth of Mn layers on that surface, controlled
O2 exposure to oxidise, followed by high temperature UHV annealing cycles to
ascertain the lowest temperature at which the oxygen reduction reaction can be
achieved. Crucially, all stages of sample cleaning, sample growth, O2 catalysis and
sample analysis will be performed in-situ within a UHV environment with XPS and
UPS at each step to evaluate the validity of the d-band model of catalysis to this
Mn/Ru system and to evaluate the result for differing thin films (<6ML) and thicker
islanded growths. Results from the single crystal Ru(0001) surfaces will be
compared to those previously obtained from Mn on Ru thin films generated by
atomic-layer-deposition. In addition a manganese/ruthenium bimetallic alloy may be
studied. The student will become skilled in many aspects of surface science, vacuum
technology and analytical techniques.

Or

Page 11 of 22
Calculation of the electronic structure, valence band and core level spectra
and transport in differing metal porphyrin incorporated graphene nanoribbons.
(Computational)
Supervisor: Professor Cormac McGuinness
Location: TCD

This project will use appropriate Density Functional Theory (DFT) codes to simulate
the electronic structure of transition metal porphyrins incorporated into graphene
nanoribbons. Transition metal porphyrins accommodate a range of divalent metal
ions at the center of the porphyrin macrocycle giving differing band-gaps and
differing optical responses with metal ions ranging from Zn, Ni, Fe, Mn, Cr and Mg,
and give rise to e.g. heme and chlorophyll. Self-assembled graphene nano-ribbons
can be obtained through on-surface synthesis with the thermal dehalogenation,
polymeric assembly and cyclodehrogenation of precursor molecules such as di-
bromo-bi-anthracene into a 7-carbon atom wide armchair graphene nanoribbon [1].
Brominated porphyrin molecules can participate in this self-assembly giving rise to
molecular nanostructures like that shown in figure 1. The electronic bandstructure of
such a molecular nanostructure will be calculated for a variety of differing transition
metal (M) species in the functionalised graphene nanoribbon. The valence band
occupied density of states (DOS) and the core-level binding energies will be
computed for future comparison to measurements of these systems obtained
through valence band photoemission (UPS) and core–level x-ray photoemission
(XPS) respectively in laboratory or of the electronic bandstructure at synchrotron
radiation based ARPES experiments. A desirable end goal would be the calculation
of the electronic transport of the molecular nanostructure for voltages applied across
its ends and the dependence of this transport on either the type or number of metal
porphyrins incorporated within the nanostructure. Physical insight, experience with
unix/linux, some programming or scripting ability and careful thought will be required
for this project.

[1] J. Cai, P. Ruffieux, R. Jaafar, M. Bieri, T. Braun, S. Blankenburg, M. Muoth, A.P. Seitsonen, M.
Saleh, X. Feng, K. Müllen, and R. Fasel, Nature 466, 470 (2010).

R R R

N N N N N N

Br Br Br M Br M M
N N N N N N

n n n
R R R

Figure 1: A scheme for integrating a transition metal porphyrin molecule into a self-assembled
graphene nanoribbon composed from pre-cursor molecules of di-bromo-bi-anthracene (on left in
blue) and di-brominated transition metal porphyrins (on left in red) into a porphyrin integrated
h ibb l l t t ( i ht)

Page 12 of 22
19.
The comparability of total-energies calculated using self-consistent quantum-
mechanical simulation in the DFT+U formalism
Supervisor: Professor David O’Regan
Location: TCD

Density-functional theory (DFT) is today a very widely-used theoretical framework for

calculating the electronic properties of materials and molecules. Both in its
development and application, DFT is experiencing a period of substantial growth. At
present, however, the predictions yielded by standard approximations within DFT are
often unreliable, even qualitatively, due to systematic errors which are well
understood but difficult to correct. One established approach for doing just that is
known as DFT+U, where parameters known as the Hubbard U are introduced,
parameters which determine the magnitude of an additional energy term which
corrects the most dominant errors. A number of methods have been suggested for
calculating these Hubbard U, in which case the theory is restored to its parameter-
free status. This approach has proven to be successful for correcting spectroscopic
properties such as the insulating gap, but more fundamental ground-state properties
such as energy differences and the structural stability of crystals have received less
attention, and enjoyed less success. If the Hubbard U can be calculated in an
appropriate way then the energies should, in principle, be comparable from one
crystal structure to another. The aim of this project is to directly test this type of
approach on transition-metal oxides, first calculating their spectroscopic properties,
followed by magnetic exchange coupling parameters, up to complete phase stability
diagrams which explicitly require the comparability of energies. This project will not
pre-suppose familiarity with high-performance computing, but familiarity with Linux
and gnuplot (or similar) would be helpful, and the careful management of a large
number of simultaneous supercomputer calculations is essential.
Phys. Rev. B 94, 220104(R) (2016). See https://arxiv.org/abs/1608.07320

20.
Application of geometric correction methods to accelerate quantum electronic
structure calculations
Supervisor: Professor David O’Regan
Location: TCD

In certain advanced density-functional theory based approaches for calculating the

electronic properties of materials and molecules, the orbitals in which the electrons
are represented are allowed to evolve numerically. To give a picture, imagine two
atoms moving together. Their electronic states hybridise, and the orbitals used to
represent those states must be relaxed from their atomic starting point in order to
find the ground state of the system. A long-standing open question in this area is
whether we can simultaneously evolve the matrix representation of operators of
interest, such the Hamiltonian, in order to compensate for this. Otherwise, leaving
these matrices fixed while the orbitals evolve, as is conventional practice, can lead
the calculation to become slowly converging or even unstable. This is a particularly
Page 13 of 22
important problem when relaxing crystalline geometries, or performing molecular
dynamics calculations in which the ions move at finite temperature, in which case it
can badly slow calculations. This project involves testing and comparing the
available approaches, including one recently introduced in our group, across a range
of systems from small molecules, to metals, to magnetic oxides. The theory involved
in this project is new and very enjoyable to work with, the project brings hands-on
experience with high-performance computing, and one bringing an interest in
carrying out advanced numerical work together with a careful, methodical approach
to this project would be rewarded.
See Phys. Rev. B 95, 115155 (2017). https://arxiv.org/abs/1608.05300

21.
Quantum-mechanical simulation of magneto-optical spectroscopy
Supervisor: Professor David O’Regan
Location: TCD

Certain materials exhibit the phenomenon of rotating linearly-polarised light passing

through them, an effect known as optical activity or magneto-optical response. The
related spectroscopic techniques, in particular, electronic circular dichroism (ECD)
and optical rotatory dispersion (ORD) directly probe the chirality of the material in
question. These techniques are particularly important for characterising similar
molecules or nanostructures with different chirality, whose absorption spectra may
be identical but whose magneto-optical may differ enormously. ECD also plays a role
in the study of magnetic materials with a strong orbital component to magnetism.
Experimental ECD signals are often very clear, but can be difficult to understand
without some prior knowledge of the crystal structure. This is why a theoretical
description, necessarily quantum-mechanical, is an essential, but hitherto almost
entirely absent, companion to experimental magneto-optical spectroscopy. Up to
now, relatively very few first-principles quantum calculations of magneto-optical
spectra have been carried out, and code for carrying them out is not very widely
available. The proposed project first entails a study of the rather interesting and
under-developed quantum-mechanical theory of angular momentum and related
magneto-optical response, and how they can be computed using the output of
computer simulations using the widely used atomistic simulation method known as
density-functional theory (DFT), and its linear-scaling generalisation. This project
aims to bring to completion research carried out by summer interns, involving
abstract theory and its software implementation in parallelised code for high-
performance computing architectures.
See https://arxiv.org/abs/1703.05056

Page 14 of 22
22.
Quantum many-body theory of Van der Waals forces
Supervisor: Professor Charles Patterson
Location: TCD

Quantum physics tells us that any system of particles has a zero point energy
associated with quantum fluctuations of the system. For electrons in molecules or
solids the zero point energy associated with fluctuations in the electron density
causes Van der Waals forces between molecules. These fluctuations are not
included in mean field theories of electrons such as Hartrree-Fock or density
functional theories. They are included in many-body theories such as the random
phase approximation (RPA). In this project you will learn some many-body theory
and some computational physics. There will be opportunities to learn about (and do)
some high performance computing code development too. The project will be to
investigate Van der Waals forces between pairs of small molecules such as benzene
and to relate the computed forces and potential energies to available experimental
data.

23.
Quantum theory of excitonic interactions in molecules
Supervisor: Professor Charles Patterson
Location: TCD

Optical excitations in matter are commonly represented as single particle transitions

in which an electron jumps from one level to another. This is an oversimplification of
optical excitations. An alternative picture, which comes from many-body theory, is
that an optical excitation is creation of an electron-hole pair by a photon. In a single
particle theory the electron and hole move independently before deexciting. In a
many-particle theory the electron and hole created by photon absorption interact via
Coulombic forces and can bind to form excitons. In this project you will learn some
many-body theory and some computational physics. There will be opportunities to
learn about (and do) some high performance computing code development too. The
project will be to investigate the importance of this interaction in determining the
optical spectra of a range of molecules.

24.
High Entropy Magnetic Alloys
Supervisor: Professor Stefano Sanvito
Location: TCD

Steel is usually considered as a highly mechanically performing material, with a large

yield strength and fracture toughness. Recently a new class of metallic alloys have
seriously challenged such performances and have established themselves as new
star materials for a wide range of applications. These are the so-called high-entropy
alloys [1, 2], made by mixing in equal proportion five or more transition metals (either
from the 3d or the 4d family). Remarkably such alloys, whose thermodynamical
Page 15 of 22
stability at high temperature is driven by their large entropy, have remarkable
mechanical properties. In this project we will use advanced electronic structure
theory (density functional theory) for understanding the origin of such remarkable
properties and for designing at least one new high entropy alloy presenting a
magnetic order.

In particular the students will:

1. Learn how to use a density functional theory code to calculate the electronic
structure of metals
2. Run calculations for random alloys
3. Extract the magnetic properties of such alloys from the calculations.

References
[1] Bernd Gludovatz et al., A fracture-resistant high-entropy alloy for cryogenic applications,
Science 345, 1153 (2016).
[2] X. Lim, Metal Mixology, Nature 533, 306 (2016).

25.
High-Field Point Contact Andreev Reflection from Zero-Moment Half Metals
Supervisor: Professor Plamen Stamenov
Location: TCD

Point Contact Andreev Reflection (PCAR) is a method for determination of the

magnitude of the electron spin polarisation close to the Fermi level in magnetic
metals and degenerate semiconductors – a parameter of critical importance for their
applications in spin electronic devices. The experiments involve the accurate
measurements of the low-temperature differential conductance of superconductor –
metal junctions and the determination of the characteristic current conversion at the
interface (from Cooper pairs to normal quasi-electrons).

The project will involve the experimental investigation of a relatively new class of
magnetic materials – the Zero-Moment Half-Metals (ZMHM), using their prototype
Mn2-xRuxGa, in a thin film form. ZMHMs have the potential to offer the rather unique
for spin electronics combination of high bulk spin polarisation, stray field immunity
and intrinsically high resonance and switching frequencies. Nano-scale memory
elements and terahertz oscillators are only two examples of possible applications.

Films prepared by sputtering at different conditions (temperature, Ru-target current,

etc.) will be used to demonstrate the sensitivity of the high-field Andreev reflection
technique towards the sign (and not only the magnitude) of the Fermi level spin
polarisation of the ZMHM. Two distinct sets of parameters will be used to achieve
both signs of the polarisation in the same material system. The newly developed
spectrometer for use in high magnetic fields (up to 14 Tesla) will be utilised and
theoretical understanding and modelling (fitting) of the data will be sought in the
framework of a modified BTK theory.

Page 16 of 22
 2.0 0
Fe / Nb Ni / Nb Co / Nb Cu / Nb
T = 6.80(5) K T = 2.50(5) K T = 3.00(5) K T = 4.20(5) K
∆T * = 1.7(8) K ∆T * = 3.5(8) K ∆T * = 3.0(8) K ∆T * = 0.0(8) K
1.8 ∆1* = 1.19(2) meV ∆1* = 1.40(5) meV ∆1* = 1.45(5) meV ∆1* = 1.26(1) meV
10
∆2 = 1.5(2) meV ∆2 = 1.5(2) meV ∆2 = 1.5(2) meV ∆2 = 1.5(2) meV
Z *= 0.21(9) Z *= 0.26(9) Z *= 0.00(1)
1.6 P * = 0.45(3) P * = 0.45(9)
Z *= 0.39(9)
P * = 0.42(9) P * = 0.00(1) 20

1.4 30

1.2 40

Pc (%)
G /GN
1.0 50

0.8 CrO2 Data 60

CrO2 Fit
Cu Data
0.6 Cu
Fe
Fit
Data
70
Fe Fit CuCrSeBr / Nb CrO2 / Nb
Ni Data T = 3.00(5) K T = 2.60(5) K
0.4 Ni Fit ∆T * = 0.95(5) K ∆T * = 2.9(8) K 80
Co Data ∆1* = 1.378(4) meV ∆1* = 1.32(5) meV
Co Fit
CCSB Data ∆2 = 1.5(2) meV ∆2 = 1.5(2) meV
0.2 CCSB Fit Z *= 0.43(2) Z *= 0.42(8) 90
P * = 0.40(1) P * = 0.86(9)

0.0 100
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Applied Bias (∆)

References:
G. E. Blonder, M. Tinkham, and T. M. Klapwijk, Phys. Rev. B 25, 4515 (1982).
I. I. Mazin, A. A. Golubov, and B. Nadgorny, Journ. Appl. Phys. 89, 7576 (2001).
G. T.Woods, R. J. Soulen, I. Mazin, B. Nadgorny, M. S. Osofsky, J. Sanders, H. Srikanth, W. F.
Egelho, and R. Datla, Phys. Rev. B 70, 154416 (2004).

26.
Development of High-speed Parallel Readout Interface to Toggle Magnetic
Random Access Memory (TMRAM) Arrays for use as Magnetic Sensors with
Sub-Micron Resolution for Detection of Nanowires
Supervisor: Professor Plamen Stamenov
Location: TCD

Spin-Valves (SVs) and Magnetic Tunnel Junctions (MTJs) are, in their simplest
forms, sandwiches of two conducting and magnetic layers, separated by a
nonmagnetic conductor or a nonmagnetic insulator, respectively. Their primary uses
in spin electronics have been concentrated in the area of external magnetic field
sensing. Another strand of spin electronics, however, relies on large arrays of SVs or
MTJs, designed particularly to be insensitive towards the external magnetic field, as
the storage elements in the so-called Magnetic Random Access Memory (MRAM).
The two branches of the same field have, so far, had little interaction, but to the
optimisation of the very SVs and MTJs used. The development of arrays of magnetic
sensors should take the best of both worlds and provide useful measurement
platforms for fields like magnetic bio-marking and imaging magnetometry.

Following a successful project (2016/17) the work will involve the interfacing to an
already characterised commercial MRAM – 1 Mb EverspinTM . The magnetic field
source – a small vector electromagnet is also already in place and characterised.
Once the rotational field evolution aquisitoin times are brought to about 0.1 – 0.3 s
per complete array acquisition, tests will be undertaken to quantify the response to
micron-sized magnetic nanowires, placed on the sensitive area of the test chips. The
working signal-to-noise ratio and the imaging throughput of the new acquisition
scheme will be then objectively verified. Images of the stray field of actual nanowires
will be compared to quasi-analytical models.
Page 17 of 22
27.
An ab-initio calculation of electron energy loss spectroscopy for localized
irradiation effect of Co3O4 nanostructures
Supervisor: Professor Hongzhou Zhang
Location: TCD

The ultimate goal of this project is to evaluate the capability of nanoscale

modification using a focused 30-KeV He+ beam. We plan to evaluate the
preferential milling of oxygen atoms in Co3O4. The irradiation effect is then studied
by calculating excitation spectra of the irradiated CO3O4 nanostructures by using
FEFF[1], an ab initio multiple-scattering code. We hope to acquire electron energy
loss spectra (EELS) from Co3O4 nanostructures that undergoes a range of
irradiation conditions [2]. Specifically, the dependence of near-edge fine structures
on the defect concentration will be investigated. We will assess the viability of using
HIM for the nanoscale modification and the theoretical work will provide guidance for
the design of our further experiments on both the beam modification and EELS
characterisation.

[1] http://feffproject.org/
[2] Pearson, D.H., C.C. Ahn, and B. Fultz, White lines and \textit{d} -electron occupancies for the 3
\textit{d} and 4 \textit{d} transition metals. Physical Review B, 1993. 47(14): p. 8471-8478.

28.
Simulation of Helium-ion Images
Supervisor: Professor Hongzhou Zhang
Location: TCD

Helium-ion microscope (HIM) is a newly-developed charged-beam microscope that

offers sub-nanometer lateral resolution with high surface sensitivity. Our recent work
on HIM imaging of graphene samples indicate this tool can be used to distinguish the
thickness of graphene samples. In this project, we intend to develop a numerical
approach that can clarify the image formation mechanism in the HIM, especially for
the thickness contrast. The contribution of the work function and the attenuation of
the electrons will be studied in detail. Our aim is to evaluate the possibility of using
the HIM as a quantitative tool for the extraction of physical quantities of materials.

29.
Helium-ion beam for nanofabrication
Supervisor: Professor Hongzhou Zhang
Location: TCD
The precise creation of surface structure is crucial to the future of the
nanotechnology. High resolution Ion beam machining is one of the key enabling
methodologies allowing for the creation of 10nm fine structures. However as the
demands for finer structures begin to approach the maximum capabilities of current
machinery alternatives must be investigated. The Helium-ion Microscope with its sub
nm spot size and milling capabilities shows excellent promise in this area. The

Page 18 of 22
milling rate of the HIM is a factor of a hundred times slower than the commonly used
Focused-ion beam system. This low removal rate allows for more controlled amounts
of material to be removed resulting in finer etching, while beam damage and
contamination must be evaluated. In this project, we will study the milling process of
the HIM with an objective of understanding its capability and limitation in nanoscale
fabrication.

30.
Optical properties of Transition Metal Dichalcogenide Quantum Dots
Supervisor: Professor P.N. Ajayan
Location: Rice University, Houston, TX, USA
Local TCD Contact: Professor Werner Blau

Recent advances in the development of atomically thin layers of van der Waals
bonded solids have opened up new possibilities for the exploration of 2D physics as
well as for materials for applications. Among them, semiconductor transition metal
dichalcogenides, MX2 (M = Mo, W; X = S, Se), have bandgaps in the near-infrared
to the visible region, in contrast to the zero bandgap of graphene. In the monolayer
limit, these materials have been shown to possess direct bandgaps, a property well
suited for photonics and optoelectronics applications. This project will investigate
their optical properties with particular emphasis on additional lateral nanoscale
confinement which will further alter the electronic and hence optical properties.

31.
2D topological insulators for thermoelectric applications
Supervisor: Professor David Carroll
Location: Wake Forest University, Winston-Salem NC, USA
Local TCD Contact: Professor Werner Blau

Electrical charges on the boundaries of topological insulators favour forward motion

over back-scattering at impurities, produc¬ing low-dissipation, metallic states that
exist up to room temperature in ambient conditions. These states have the promise
to impact a broad range of applications from electronics to the production of energy.
Almost all the proposed topological insulators are also thermoelectric materials. This
is not a coincidence. Advanced thermoelectric materials have an optimized efficiency
through low thermal conductivity and excellent electrical conductiv¬ity. For
topological insulators, spin–orbit coupling must be strong enough to modify the
electronic structure — as spin–orbit coupling strength increases with atomic mass,
this indicates that narrow-band¬gap compounds consisting of heavy elements are
the most promising candidates. The project will explore the potential impact of the
surface states of topological insulators on thermoelectricity in nanostructurally
engineered high-performance thermoelectric materials.

Page 19 of 22
32.
High performance organic light sources based on magnetic control of exciton
lifetimes
Supervisor: Professor David Carroll
Location: Wake Forest University, Winston-Salem NC, USA
Local TCD Contact: Professor Werner Blau

Our “lighting” research focusses on the use of matrix nanocomposite organic

emitters in OLED and newly developed FIPEL topologies. We have shown that
internal symmetries and dimensionality of the nanophase can be used to “engineer”
properties of the emitter’s excited states opening the possibility of super - efficiency
illumination, optical amplification, dynamic color engineering, and novel lighting
configurations. Thios project will investigate the new possibility of magnetically
controlling the exciton lifetimes and hence device efficiencies.

33.
Solar-thermal technologies utilizing spectral splitting
Supervisor: Professor David Carroll
Location: Wake Forest University, Winston-Salem NC, USA
Local TCD Contact: Professor Werner Blau

As everyone knows, the big problem with photovoltaics is that they do not work at
night (or on very cloudy days). The Carroll group has developed a number of hybrid
systems that create electrical energy from BOTH the sun and ambient heat. But
what are the limitations of these approaches? This project hopes to show that
thermodynamic considerations lead naturally to avenues of efficient and cost
effective PV-T.

34.
Photocurrent spectra of organic semiconductors
Supervisor: Professor Andreas Opitz
Location: Humboldt University, Berlin, Germany
Local TCD Contact: Professor Werner Blau

Measurement of photocurrent spectra for organic semiconductors. This data allowsd

the determination of the transport gap and exciton binding energy. Suitable for
Bachelor and Master thesis work.

Page 20 of 22
35.
Development of novel photodetectors (hardware, simulation)
Supervisor: Professor Heiko Lacker
Location: Humboldt University, Berlin, Germany
Local TCD Contact: Professor Werner Blau

A Wavelength-shifting Optical Module (WOM) is a novel photodetector and has been

proposed for the large-scale expansion of the IceCube experiment (*). We are
working closely with Kowalski in this area. The principle: A primary photon of small
wavelength applies to a large-area (quartz) tube which is thinly coated with a
wavelength-shifting material. Most of the photons emitted thereafter with longer
wavelengths are transported through the total reflection to the end of the tube, where
they are detected by the photomultiplier. While Kowalski is investigating WOMs for
the detection of Cherenkov photons, eg at IceCube, we are investigating the use of
liquid scintillator detectors. Possible working areas include: * Detection efficiency and
time resolution of the detector * Influence of the layer thickness of the wavelength-
shifting material * Mirroring of one side * Influence of the tube surface *
Understanding of the detection by means of simulation Who has fun with hardware
and / or simulation is just right in our research and development work in this area.

36.
X-ray spectroscopy of oligothiophene molecules and crystals
Supervisor: Professor Claudia Draxl and Professor Caterina Cocchi
Location: Humboldt University, Berlin, Germany
Local TCD Contact: Professor Werner Blau

This project is aimed at identifying spectroscopic fingerprints in organic molecular

crisps by means of core-level spectroscopy. It concerns the ab initio of excitation,
like the sufur K (1s electron) and L2.3 (2p electrons) in oligo-thiophenes, based on
manybody perturbation theory. We are interested in intermolecular interactions.

37.
Printing processes in organic electronics
Supervisor: Patrick Barkowski
Location: Humboldt University, Berlin, Germany
Local TCD Contact: Professor Werner Blau

Organic electronics is concerned with the implementation of molecular electronic

components such as light-emitting diodes, solar cells, transistors and the like. The
molecular hydrocarbon-based structures allow nasemic processing and direct
printing. Within the scope of the Bachelor's or Master's thesis, various novel
materials are characterized and implemented in printed organic light-emitting diodes.
The work is a co-operation between the group of hybrid components and the
company Inuru.

Page 21 of 22
38.
Experiment and theory on the atomic structure of matter and on 2D and 3D
imaging with electrons and photons
Supervisor: Professor Christoph Koch
Location: Humboldt University, Berlin, Germany
Local TCD Contact: Professor Werner Blau

The AG Structure Reserach and Electron Microscopy offers a number of topics that
can be tailored to fit either a Master thesis or a Bachelor thesis. The spectrum of
available projects is very broad and involves experiment and theory for explore the
atomic structure of matter by electron microscopy (imaging, diffraction, and
spectroscopy with electrons in the transmission electron microscope [TEM], or the
scanning electron microscope [SEM]), but also the development of new techniques
for measuring three-dimensional objects with electrons or light. A selection of
available projects can be found here: https://www.physik.hu-
berlin.de/en/sem/StudentProjects But, depending on personal interests, more
projects are also available. The language can freely be chosen to be either German,
or English. Some of these projects are more theoretical and involve quite a bit of
programming (Matlab, Python, or C/C++) while others are more focused on hands-
on experiments, either at the electron microscope, or various optical microscopes.

39.
Updated 2nd May
Electrical conductivity of compressed granular media
Supervisor: Professor Matthias Mobius
Location: TCD

In this project you will investigate how the electrical conductivity of a granular
packing of conducting spheres changes with compression. As the pressure
increases, the coordination number of the particles increases as well as the contact
areas which leads to a decrease in electrical resistance of the packing. This effect
has been exploited in carbon microphones for example. Here, you will study a
macroscopic model system made from ball bearings. Analogous experiments will be
performed with rods and disks. How does the shape of the particles affect the
changes in the electrical resistance due to compression?

Page 22 of 22