First Principles Study of Novel Properties of Pristine and Carbon Supported Gax (X=P, As, Sb)
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Date
2023-11
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Addis Ababa University
Abstract
Utilizing the most recent Density Functional Theory(DFT), the electronic struc-
ture,optical properties, and new characteristics of pristine and carbon-supported
GaX (X=P, As, Sb) in cubic zinc-blende (ZB) phase are investigated.
For the purpose of predicting the ZB phase , the lattice parameters, bulk mod-
ulus,cohesive energy , formation energy as well as energy band nature and band
gap values, and optical properties were analyzed. Where accessible, the experi-
mental data are quite compatible with our _ndings and results. As compared to
the experimental data, our estimated values for the equilibrium lattice parameter,
bulk modulus, energy band gap, cohesive energy, and formation energy. GaP,
GaAs, and GaSb results were provided as 5.54 _A, 5.65 _A, 6.21 _A, and 77.3 GPa,
52.4 GPa, and 46.0 GPa respectively for lattice parameter values and bulk mod-
ules, which are in good agreement with the experimental values. The computed
cohesive energy and formation energy 1.43 eV, 3.74 eV,3.24 eV & -0.57 eV, 0,81 eV,
-0.56 eV respectively, which are in a good agreement with the experimental values.
Projector augmented-wave pseudo-potential (PAW) was used in the GGA,PBE,
and DFT+U approximations to treat the interaction between the core and va-
lence electrons for the minimal energy emerges. DOS and PDOS were analyzed in
the electronic characteristics of the graphene/GaX (X=P, As, Sb) heterostructure
from better charge. The _ndings indicate that there is charge transfer between
graphene and GaX (X=P, As, Sb) and that the combination/junction is a conduc-
tor with no band gap. The refractive index, optical conductivity, and refelectivity
of the optical characteristics studied are in good agreement with the experimen-
tal values. The most favorable adsorptions have adsorption energies in the range
[-58.47,-17.07, 8.15]eV for a carbon adsorbate at 1 ML adsorbate coverage. With
the adsorption of graphene, these values are in the range of [22.16,34.76, 48.63]eV.
The fact that carbon has comparatively lower adsorption energies than graphene
may mean that the two ions are more mobile in the electrolyte.
Additionally, with higher fuel supplies, GaSb is a more favorable and reactive sur-
face with the adsorbates as a result, it more accurately depicts the usual surface
of the GaAs alloy. Each carbon atom appears to emit roughly 0.261e of charge,
which contributes power to the system.
Finally, since graphene's Dirac point is unaltered despite its adsorption on GaX,
its interaction with GaX has no bearing on the signi_cance of its higher conduc-
tivity excited electrons in hybrid systems are largely accumulated on graphene
with energies between 0 and 3eV (versus Fermi energy). The calculations provide
a theoretical defense for the e_cient performance of graphene/GaX hybrid mate-
rials as photocatalysts and solar cells.
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Keywords
Principles Study, Novel Properties, Pristine and Carbon Supported, Gax (X=P, As, Sb)