Discussion

Introduction
Magnetism. The contrasting nature of the ridge and
Magnetic Moments of Inner and Ridge Positions inner atoms is confirmed in the differing magnetic
Doped with Different Transition Metals properties. Dopants placed in the inner sublattice showed
no magnetic order, but dopants in the ridge sublattice
tended to show extremely high magnitudes of magnetic
moments, comparatively much higher than results
obtained from similar studies on other allotropes of
borophene. Transition metals doped in 8-pmmn
borophene’s ridge sublattice show a magnetic moment
up to four times higher than doped in striped borophene.
The trend seen in the magnetic moments of borophene
Supporting Image or Graph doped in the ridge sublattice is similar to that of transition
metals doped with other materials, where there is a peak
888 x 816 pixels of magnetization in the systems with half filled 3d shell
(3d5) of the transition metal atoms, such as Cr and Mn.
Electronic Structure. In relaxed borophene
structures, ridge-position doped transition metals tended
to protrude from the rest of the lattice, while inner position
doped transition metals warped the lattice structure of
borophene. Previous studies on electronic properties
based on lattice symmetry predicted the symmetry of
The magnetic moments for different transition hexagonal patterns, such as the lattice of graphene, to be
metals doped in the inner and ridge sublattices the origin of Dirac cones in 2-D materials. The inner
sublattice of borophene is a buckled hexagon-like
of 8-Pmmn borophene are shown in the blue and
structure, and thus the breaking of lattice symmetry by
green line, respectively. All inner doped the introduction of a larger dopant is likely responsible for
materials had a very low magnetic moment, while the separation of the Dirac cone creation of a
all ridge doped materials had varying high semiconductor.
magnetic moments. The atomic structure of the Based on previous DFT research, DFT has shown to
inner and ridge doped borophenes can be seen underestimate band gaps, and thus our band gaps are in
in the light blue and pink regions respectively. reality slightly larger than calculated values.

Conclusion
Introduction
In summary, we have predicted the effects of
substitutional transition-metal dopants in 8-Pmmn
borophene using first-principles methods. Cr, Mn,
Fe, Co doped in the ridge sublattice exhibit magnetic
properties and a half metallic band structure with
different size band gaps in their spin down channel,
giving it possible uses in spin-filtering roles in
spintronic devices as well as quantum computers. In
addition, transition metals doped in the inner
sublattice induced a shift from a metal to a
semiconductor, a valuable and desirable property in
spintronics devices. Inner dopants resulted in little to
no magnetization, while ridge dopants had
ferromagnetic order ranging from 1.53 μB to 3.98 μB.
This ferromagnetism allows for spin polarization,
providing a crucial element for spintronics
applications, offering advantages like more
controlled and robust spin states.
The control of spin-polarized electrons and its
magnetic properties is crucial in spintronic devices.
Future Work. In the future, we would like to perform
calculations on other methods of doping involving
other dopants and heteronuclear dimers of multiple
dopants in an attempt to create a magnetic
semiconductor. Phonon dispersion can also confirm
if doped structures are dynamically stable. Future
experimental realization is necessary to confirm
calculated predictions of 8-Pmmn borophene - which
is feasible, as 8- Pmmn has a lower total energy
compared to the already synthesized β12, X3, and
striped borophenes. Our research demonstrates that
8-Pmmn borophene can potentially be doped to
create a 2-D ferromagnetic half-metal with a
promising potential for use in spintronics
applications.

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Acknowledgements
We would like to thank our mentor Dr. Xuan Luo, the National Graphene Research and Development,​ and our
parents for their tremendous time and support​ throughout our whole project!​