Nanomaterials and Nanotechnology

Numerical Techniques for the Analysis

of Charge Transport and Electrodynamics
in Graphene Nanoribbons

Invited Feature Article



Luca Pierantoni
1,2,*
and Davide Mencarelli
1

1 Universit Politecnica delle Marche, Ancona, Italy

2 INFN-Laboratori Nazionali di Frascat, Frascati, Italy
* Corresponding author: l.pierantoni@univpm.it

Received 18 Oct 2012; Accepted 14 Nov 2012

2012 Pierantoni and Mencarelli; licensee InTech. This is an open access article distributed under the terms of the Creative
Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use,
distribution, and reproduction in any medium, provided the original work is properly cited.


Abstract In this paper, we report on multiphysics full
wave techniques in the frequency (energy)domain and
the timedomain, aimed at the investigation of the
combined electromagneticcoherent transport problem in
carbon based on nanostructured materials and devices,
e.g.,graphenenanoribbons.

Thefrequencydomainapproachisintroducedinorderto
describe a Poisson/Schrdinger system in a quasi static
framework. An example of the selfconsistent solution of
laterallycoupledgraphenenanoribbonsisshown.

Thetimedomainapproachdealswiththesolutionofthe
combinedMaxwell/Schrdingersystemofequations.The
propagationofachargewavepacketisreported,showing
the effect of the selfgenerated electromagnetic field that
affectsthedynamicsofthechargewavepacket.

Keywords Dirac Equation, Graphene Nanoribbon,

QuantumElectrodynamics,TransmissionLineMatrix

1.Introduction

The theoretical, scientific and technological relevance of

carbonbased materials (carbon nanotubes, graphene)
have been highlighted in a variety of works, both
experimental and theoretical [111]. They are fated to
become competitive and compatible with the established
silicon technology for applications to electronics. The
analysisofchargetransportincarbonnanostructurescan
be carried out by discrete models, such as tight binding
(TB), and continuous models, such as effective mass and
kp approximations, which stem from the approximation
of TB around particular points of the dispersion curves.
These techniques are suited for the analysis of
CNT/graphene/GNR in a variety of problems such as
bending [1718], lattice defects and discontinuities [14],
and edge terminations [1920]. However the latter
methods require high computational resources, and can
hardly include the effect of i) the selfgenerated
electromagnetic field, ii) impinging external EM fields.
Recently, we have introduced fullwave techniques (fig.
1)bothinthefrequency(energy)domain[2126],andthe
timedomain [2836] for the investigation of new devices
Luca Pierantoni and Davide Mencarelli: Numerical Techniques for the Analysis
of Charge Transport and Electrodynamics in Graphene Nanoribbons
1
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ARTICLE
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Nanomater. nanotechnol., 2012, Vol. 2, Art. 13:2012
based on carbon materials, namely carbon nanotube
(CNT), multiwall (MW) CNT, graphene and graphene
nanoribbon(GNR).

For both the approaches, the quantum transport is

described by the Schrdinger equation or its Diraclike
counterpart,forsmallenergies.Theelectromagneticfield
provides sources terms for the quantum transport
equations that, in turn, provide charges and currents for
theelectromagneticfield.

In this contribution, we report some new examples of

selfconsistent quasistatic calculations, where charges
transport is affected by the selfgenerated potential, in
addition to the electrostatic potential applied by external
electrodes, in a typical FET configuration [25,26].
Regarding the timedomain technique, we show the
dynamics of a charge wavepacket from source to drain
electrodesinaGNRrealistictransistorenvironment.

Figure1.Frequencyandtimedomaintechniques.

2.1Frequencydomain:Poissoncoherenttransport

We perform the analysis of selfconsistent charge

transport by using a scattering matrix technique [24],
which is physically equivalent to the Greens function
approach, usually referred to as nonequilibrium Greens
function (NEGF) method. In synthesis, each GNR port,
seen as the termination of a semiinfinite waveguide, is
described by means of a basis of electronic
eigenfunctions, that, in turns, are solution of the GNR
unitcell under periodic condition. The analysis is fully
selfconsistent since the solution of the transport
equation,andthesolutionofthePoissonequationforthe
electrostatic potential generated by the GNR charge
density, are obtained by using an iterative approach. In
the scatteringmatrix approach, a multimode
transmission matrix model of quantum transport allows
easy simulation of very large structures, despite the
possiblyhighnumberofelectronicchannelsinvolved.
In order to characterize a GNR, periodic along the z
direction,theHamiltonianoftheunitcellisappropriately
rearrangedbyselectingthreeconsecutiveunitcells

E H H H
r
r
l
l

0
(1)

where l, r, , are the wavefunctions of three

consecutive unit cells and matrix H
l
(H
r
) denotes the
hopping elements of the Hamiltonian from a unit cell to
the previous one from the left (right), and E is the
injectionenergy.

In[24],weshowedthatfundamentalphysicalconstraints
and consistence relations in quantum transport, such as
reciprocity and charge conservation, correspond
respectively to familiar reciprocity and power
conservation in a microwave field. We emphasized that
the proposed approach allows handling multiport
graphenesystems,wherecarrierscangetinto(andoutof)
manydifferentphysicalports,eachcharacterizedbytheir
own chirality and possibly by a large number of virtual
ports, i.e., electronic channels or subbands. Interesting
results involve new conceptdevices, such as GNR nano
transistorsandmultipath/multilayerGNRcircuits,where
charges are ballistically scattered among different ports
under external electrostatic control. We developed a in
house solver for simulating CNT shortchannel
transistors, with a user friendly interface. The software,
written in Matlab, has been, in particular, focused on the
simulationofGNRshortchanneltransistors,asshownin
fig. 1. In modelling the graphenemetal contact, we
introduceasortofmetaldopingofGNR,coherentlywith
experimental observation; in fact, graphene over metal
seemstopreserveitsuniqueelectronicstructure,andthe
metaljustshiftsthegrapheneFermilevelwithrespectto
the conical point, by a fraction of eV

[27]. Possibly, the

metal contact opens just a small (tens to hundreds eV)
bandgap.

2.2Timedomain:Maxwellcoherenttransport

In the timedomain, a fullwave approach has been

introduced: the Maxwell equations, discretized by the
transmission line matrix (TLM) method, are self
consistently coupled to the Schrdinger/Dirac equations,
discretizedbyaproperfinitedifferencetimedomainora
TLMscheme[2829].

The goal is to develop a method that accounts for

deterministic electromagnetic eld dynamics, together
with the quantum coherent transport in the nanoscale
environment. In [2930], we introduced exact boundary
conditionsthatrigorouslymodelabsorptionandinjection
of charge at the terminal planes, in a realistic field effect
transistorenvironment.

Several examples of the electromagnetics/transport

dynamics are shown in [2829]. It is highlighted that the
selfgenerated electromagnetic field may affect the
dynamics (group velocity, kinetic energy, etc.) of the
quantum transport. This is particularly important in the
analysis of time transients and in describing the
behaviour of high energy carrier bands, as well as the
onsetofnonlinearphenomenaduetoexternalimpinging
Nanomater. nanotechnol., 2012, Vol. 2, Art. 13:2012 2
www.intechopen.com
electromagne
presenceofa

i
i

The solution
fourcompon

where A and
related to th
e.g.,theLor
is the static p
matrices,p
kinematic m
contribution:

Thecomputa
field is disc
method usin
approach. ii)
subregion of
CNT region
and/or a 2D
the Dirac
Schrdinger/
the quantu
conditions (e
termsconstit
of the quan
(charge) solu
derive the q
device doma
sources for t
nodes, loca
Schrdinger/
step t+1, th
distribution o
the device d
schemeofthe

The reason
Maxwell eq
discretizing m
(FDTD)andt
knowntechn
of 3D struct
wide range
etic fields.
anEMfield,th
ie
t
ie
t


c | |
+
|
c
\ .
c | |
+
|
c
\ .

n of the Dirac
nentspinorcom
|
1
( , ) t = r
d are vector
he EM field th
rentzgauge,
potential prof
is the canonic
momentum, t
:
i = V p
ationalscheme
cretized by t
ng the Symme
) Quantum ph
f the 3Ddom
n, described b
graphene/na
equation. iii
/Dirac equatio
um device
e.g., injected
tutedbytheE
ntum device(s
ution of the S
quantum mech
ain. This cur
the EM field
ated only o
/Dirac equatio
e TLM meth
of field value
domain, and s
emethodisde
for choosing
quations has
methods, like
transmissionl
niquesthatallo
tures with ne
of applicatio
For graphen
heDiracequat
(
(

q
q

=
=
p A
p A
c/graphene eq
mplexwavefu
| |
2 3 4
T
=
r and scalar p
hrough the ap
andqisthee
file. In eq. (2),
cal (linear) mo
that, include
(

, q = k p A r
edevelopsas
the Transmiss
etrical Conden
henomena are
main, e.g., a 1D
by the Schr
anoribbon reg
i) At each
on is solved b
boundary co
charge), and
EMfield,samp
s). iv) From
Schrdinger/D
hanical (QM)
rent is a dis
that is inject
on the grid
on domain. v)
hod provides
s that are, ag
so on, iterativ
epictedinthe
TLM for the
to be hig
e nitediffere
linematrix(TL
owtheEMfu
early arbitrary
ons from EM
ne/GNR, in
tionreads:
)
)
c
c

+
A
A
quation (2) is
unction(r,t):
| |
T

+

potentials, dir
ppropriate ga
electroncharg
, o are the P
omentum, k i
es the EM
) ,t
follows:i)the
sion Line M
nsed Node (S
e introduced
D2D dimensi
dinger equa
gion, described
time step,
by accounting
onditions, in
additional so
pledinthedom
the wavefunc
Dirac equation
current over
stribution of
ted into the T
points of
) At the next
a new upd
ain, sampled
vely. In fig. 2
caseofgraph
e discretizatio
ghlighted. Sp
ence timedom
LM)[38],arew
llwavemode
y geometry f
M compatibilit
the
(2)
s the
(3)
rectly
auge,
e;Vp
Pauli
s the
field

(4)
eEM
Matrix
SCN)
in a
ional
ation,
d by
the
g for
nitial
ource
main
ction
n, we
r the
local
TLM
the
time
dated
over
, the
hene.
on of
pace
main
well
elling
for a
ty to
opti
disc
hyp
rela
equ
each
loca
inco
loca

In T
Huy
wav
[38]
Sym

Figu
elect
that,
thee

In[3
Max
equ
deri
inte
simu

In[3
nod
grap
cons
cond

The
its
tran
conc
prin

The
inve
ics. FDTD is
cretizing diffe
perbolic, etc. W
ted to the
ations (Maxel
h portion of t
al electric cir
orporateextern
algenerators.
TLM, that is c
ygens principl
ve amplitudes
. The latter
mmetricalCon
ure 2. Concept o
tromagnetic fiel
,inturn,provid
electromagnetic
3132],weexp
xwellequation
ations, valid
ived. This is
gration of
ulationofEM
33],wepresen
de scheme fo
phene. This
servationrequ
ditionsforgra
correlationbe
selfconsisten
nsmission line
cept, in turn,
nciplefortheD
above techn
estigation of
a more gen
erent kinds of
With respect
discretization
ll, Dirac), but
the segmented
rcuit [38]. M
nalsourcesas
considered as
le, propagatio
s are express
property is
ndensedNode
of the fullwave
ld provides sou
des(quantumm
cfield.
ploredthecorr
ns,inthetime
for both EM
a step forw
the Dirac th
Mfieldproblem
nted,forthefi
or solving th
scheme satis
uirementand
aphenecircuit
etweenthegr
nt symmetri
matrix formu
is related to
Diracequation
nique has be
realistic and
neral techniqu
f equations, e
to FDTD, TL
n of, mainly
it has the ad
d space has a
Moreover, TLM
sequivalentvo
the implemen
on and the sca
sed by operat
s well illustr
(SCN)formu
e timedomain
urces for the q
mechanical)curr
relationbetwe
edomain;tran
and quantum
ward toward
heory in th
ms.
rsttime,aTL
he Dirac equ
sfies the stan
allowsadopt
ts.
aphene/Dirac
ical condens
ulation is high
o the generali
ns.
een already
intriguing ap
ue, suited for
.g., parabolic,
LM is directly
y, hyperbolic
dvantages that
an equivalent
M can easily
oltage/current
ntation of the
attering of the
tor equations
rated in the
lation[38].
technique. The
quantum device
rentsourcesfor
eenDiracand
nsmissionline
m current are
an effective
he numerical
LMcondensed
uation in 2D
ndard charge
ingboundary
equationand
sed node
hlighted. This
zed Huygens
used for the
pplications in
r
,
y
c
t
t
y
t
e
e
s
e
e
e
r
d
e
e
e
l
d
D
e
y
d

s
s
e
n
Luca Pierantoni and Davide Mencarelli: Numerical Techniques for the Analysis
of Charge Transport and Electrodynamics in Graphene Nanoribbons
3
www.intechopen.com
novel areas, bridging nanoscience and engineering
applications. We could define this research area as
radiofrequencynanoelectronicengineering,[3940].
In[34],weanalysetheideaofrealizingaharmonicradio
frequency identification (RFID), based on tag on paper
withembeddedgrapheneasafrequencymultiplier.

In [3536], we introduce a model for the metalcarbon

contact. The metalcarbon transition is one of the most
challenging and not completely understood problems
that limits production and reproducibility of
nanodevices, arising due to the difficulty of engineering
thecontactresistancebetweenmetalandnanostructures.

3.Results

3.1Frequencydomain:SchrdingerPoisson

Inordertoshowthepotentialitiesofourapproaches,in
the following we show the comparison between the
potential distributions in a region occupied by two
laterally coupled GNR. The coupling takes place by
means of the Coulomb interaction. The schematic view
of the device under study is shown in fig. 3: two
semiconductingGNRsconnectthesourceanddrainofa
FETlikedevice.

A potentialdifference of 0.1 V is applied betweendrain

and source; the source is assumed at 0 V, equipotential
with the lateral gate (G). The nanoribbons are about 2.2
nmwideandtheareaofthesquarewindowdelimited
bytheelectrodesis20x20nm
2
.

Figure3.AtwochannelGNRFET;disthedistancebetweenthe
twoGNRchannels.

In the following, we report the numerical result

obtained after numerical convergence, expressing the
selfconsistentpotentialintheplaneofthenanoribbons.
Wesomehowexaggeratedtheeffectofthemetaldoping
byassuminga2.9eVshiftoftheDiracpoint,inorderto
place the Fermi level about 0.7eV above the band gap,
andtohaveappreciablechargeinjectionfromthemetal
to nanoribbon bridges. In practice, a smaller doping
can still imply a strong effect when wider GNR, i.e.,
smallerbandgaps,areconsidered.

It is noted that the selfconsistent potential of fig. 4b is

stronglydifferentfromthepotentialoffig4a;aslargely
expected, changing the distance between the GNR does
not simply imply a potential composition following a
superposition of effects the iterative process develops
verydifferentlyinthetwocasesandthefinalresultsare
noteasilypredictable.

a)

b)
Figure 4. Selfconsistent potential for different distances of the
twocoupledGNRchannels:a)d=2.4nmb)d=0.15nm.

3.2Timedomain:DiracMaxwell

WeanalysethespacetimeevolutionofaGaussiancharge
wavepacket||
2,
withabroadenergyband(upto1eV),
propagating on a metallic GNR (150x5 nm), as shown
in fig. 5. We consider the GNR in a realistic FET
environment, with two metallic sourcedrain electrode
contacts. In order to model the injectionabsorption of
charge, we apply absorbing boundary conditions as in
[29]. In fig. 6 (a), we show the charge wavepacket
evolution after t=0, t=20, t=50, t=100 fs, respectively. The
correspondent transversal and longitudinal current
componentsarereportedinFig.6(b),fort=20,t=50fs.

Graphenenanoribbons
V
G
G source
drain
d
x
y
z
Nanomater. nanotechnol., 2012, Vol. 2, Art. 13:2012 4
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Figure5.Prop
astaticpotenti

Figure6.Time
longitudinal c
sourceanddra
x
t=50fs
t=20
t=0fs
t=50fs
t=0fs
Fig(6b
Fig(6 Fig(6
Fig(6
pagationofach
ialbarrier,with
eevolutionofth
currents (b). Tw
ainterminals.
Pro
propagatio
x
s
fs
s
b)
6a) 6a)
6c)
hargewavepack
E=0.45eV.
hewavepacket
wo launched p
pagation of
2

150 nm
3 nm
on of two pulses
z
t=20f
t=50f
t=100fs

ketinthepresen
(a).Transversa
pulses (c) from
z
fs
fs
t=20fs
t=100fs
t=20fs
nceof
aland
m the
Figu
t=4 f
Dira

In th
puls
fort

We
0.45
cont
dist
time

The
the

the
b),w
We
char
affe

ure 7. Spatial di
fs. (a): only the
acMaxwellsyst
he same figur
seslaunchedt
t=0,t=20,t=50,
then conside
5 eV with res
tacts). In fig
ributions of th
esteps,t=2,4,
corepointis
Diracequation
selfinducedE
weconsiderth
observe that,
rgewavepack
ctsthepropag

8
t=0
t=2
t=4

t=0
t=2
t=4
(a)
(b)
istribution of a
e Dirac equatio
emiscomputed
re, (c), we sho
throughtheso
,t=100fs.
er the presenc
pect to boun
. 7, we plot
he charge wa
8fs,respectiv
thatinoneca
nanddonotc
EMfield,whe
hecoupledDir
, depending o
ket,theselfind
gationcharact
8

5nm
0
2
4
0
2
4
charge wavepa
on is solved. (b
d.
ow the propa
ourceanddra
ce of a potent
ding material
t the spatial,
avepacket in th
vely.
ase(fig.7,a),w
consider
reasintheoth
racMaxwells
on the initial
ducedelectrom
teristics.
6 6 nm

6 m fs
acket at t=0, t=2,
b): the coupled
gation of two
ainelectrodes,
tial barrier of
ls (e.g., metal
longitudinal
hree different
wesolveonly
hercase(fig.7,
system.
energy of the
magneticfield
2

fs
2

,
d
o
,
f
l
l
t
y
,
e
d
Luca Pierantoni and Davide Mencarelli: Numerical Techniques for the Analysis
of Charge Transport and Electrodynamics in Graphene Nanoribbons
5
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This is evident by following the dynamics of the
(squared) wavefunction with and without the self
generated electromagnetic field. For example, the
distributionofthepeaks(pointsofmaxima)isdifferentin
the former and in the latter cases. Physically, the
kinematic momentum, k, provides the EM field
contribution to the kinetic energy (3) of the Dirac
equation. The quantummechanical current, in turn,
providescurrentsourcesfortheelectromagneticfield.

Thiseffect,asaresultofthisphenomenon,wouldbeeven
more evident, and also enhanced in the presence of an
additionalexternalimpingingEMfield.

4.Conclusions

Wereportedonmultiphysicsfullwavetechniquesinthe
frequency (energy)domain and the timedomain, aimed
at the investigation of the combined electromagnetic
coherenttransportproblemingraphenenanoribbons.

Inthefrequencydomain,wedescribeaPoisson/Schrdinger
systeminaquasistaticframework.

In the timedomain, we deal with the solution of the

combinedMaxwell/Schrdingercoupledequations.

Inthefrequencydomain,weanalysethefieldcouplingof
graphenenanoribbonsinanFETdconfiguration

In the timedomain, we present the charge wavepacket

propagation, showing the effect of the selfgenerated
electromagnetic field, that affects the dynamics of the
chargewavepacket.

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[30] L.PierantoniD.Mencarelli,T.Rozzi,Modelingofthe
Electromagnetic/Coherent Transport Problem in
Nanostructured Materials, Devices and Systems
Using Combined TLMFDTD techniques, Microwave
Symposium Digest, 2011 Int. Microwave Symposium,
Baltimore,MA,USA,June510,2011,pp.14.
[31] T. Rozzi, D. Mencarelli, L. Pierantoni, Deriving
Transmission Line Models and E.M. Fields from
Dirac Spinor in Time Domain, IEEE Trans.
Microwave Theory Techn., Special Issue on RF
Nanoelectronics, vol. 59, no.10, Oct. 2011, pp. 2587
2594.
[32] T. Rozzi, D. Mencarelli, L. Pierantoni, Towards a
Unified Approach to Electromagnetic Fields and
Quantum Currents From Dirac Spinors, IEEE
Transactions on Microwave Theory and Techniques,
SpecialIssueonRFNanoelectronics,vol.59,no.10,Oct.
2011,pp.25872594.
[33] D. Mencarelli, L. Pierantoni T. Rozzi, Graphene
Modeling by TLM approach, Microwave Symposium
Digest, 2012 Int. Microwave Symposium, Montreal, QC,
Canada,June1722,2012,pp.13.

[34] L.Pierantoni,D.Mencarelli,T.Rozzi,F.Alimenti,L.
Roselli, P. Lugli, Multiphysics analysis of harmonic
RFID tag on paper with embedded nanoscale
material, Proceedings of the 5th European Conference on
AntennasandProp.,Rome,Italy,April1115,2011.
[35] L. Pierantoni D. Mencarelli, T. Rozzi, FullWave
Techniques for the Multiphysics Modeling of the
Electromagnetic/CoherentTransport Problem
Graphene Nanodevices, Proceedings of the IEEE
International Symposium on Antennas and Propagation
(APS) and USNCURSI National Radio Science
Meeting,Chicago,IL,USA,July.814,2012.
[36] L. Pierantoni D. Mencarelli, T. Rozzi, Advanced
Techniques for the Investigation of the Combined
ElectromagneticQuantum Transport Phenomena in
Carbon Nanodevices, Proc. of the Int. Conference on
Electromagnetics in Advanced Applications (ICEAA)
2012IEEEAPWC2012EEIS2012,CapeTown,South
Africa,Sept.27,2012,pp.873876.
[37] G. Vincenzi, G. Deligeorgis, F. Coccetti, M.
Dragoman, L. Pierantoni, D. Mencarelli, R. Plana,
Extending ballistic graphene FET lumped element
models to diffusive devices, SolidState Electronics,
vol.76,Oct.2012,pp.812.
[38] L. Pierantoni, A. Massaro, T. Rozzi, Accurate
Modeling of TE/TM Propagation and Losses of
Integrated Optical Polarizer, IEEE Trans. Microw.
TheoryTech.,vol.53,no.6,June2005,pp.18561862.
[39] L. Pierantoni, RF Nanotechnology Concept, Birth,
Mission and Perspectives, IEEE Microwave Magazine,
vol.11,no.4,pp.130137,June2010.
[40] L. Pierantoni, F. Coccetti, P. Lugli, S. Goodnick,
Guest Editorial, IEEE Transactions on Microwave
Theory and Techniques, Special Issue on RF
Nanoelectronics,vol. 59, no.10, Oct. 2011, pp. 2566
2567,vol.59,no.10,Oct.2011,pp.25662567.

Luca Pierantoni and Davide Mencarelli: Numerical Techniques for the Analysis
of Charge Transport and Electrodynamics in Graphene Nanoribbons
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