Abstract
In this work, the structural, electronic, optical, elastic, mechanical, and vibrational properties of the graphene-like gallium nitride (g-GaN) were investigated using hybrid functionals. The results of this study showed that g-GaN is a direct bandgap semiconductor and the bandgap of HSE03 GGA (Generalized Gradient Approximation) is found to be 2.301 eV (1.387 eV). The HSE03 functional corrected the band structure over the GGA functional. The full explanations for the reported band structure’s valence band maximums and conduction band minimums can be provided with the partial density of states. The outcomes of this study showed that the reflectivity reduction of such two-dimensional material is just above 50%. In addition, the absorption spectra clearly speculate that one of these materials could be used to produce light emitting devices covering the vacuum range. The g-GaN was found to be brittle and ionic-covalent in nature. Finally, this study showed that the phonon dispersion can clearly explain the stability issue over the graphene-like phase. The findings of the current work will be useful in exploring the potential applications of g-GaN such as in optoelectronic devices.
Highlights
III B, we present some predictions on electronic band structures and partial density of states (PDOS)
The structural, electronic, optical, elastic, mechanical, and vibrational properties of the hexagonal graphene-like gallium nitride (g-GaN) were studied by the Density Functional Theory (DFT) method
Our calculations reveal that the GaN monolayer is a direct bandgap semiconductor with a HSE03 (GGA) G-to-G transition value of 2.301 eV (1.387 eV)
Summary
Group III–V semiconductors, with perspective devices such as HEMTs, HBTs, Gunn diodes, transducers, and micro-positioners, are gaining popularity and wide application in optoelectronic devices, such as lasers and light emitting diodes (LEDs). Group IIInitrides, especially the gallium nitride or GaN, have been explored considering their properties such as wide bandgap (3.4 eV) and high electron-mobility, which can be used in high frequency and high-power devices for radars. Two-dimensional materials became a central topic of research interest after a succession in extracting one-atom-layer graphene from graphite. The two-dimensional crystalline materials have attracted much attention in finding properties of graphene and the analogs. Kim et al studied the electronic and structural properties of bulk ZB GaN using the tin-muffin orbital model. They have studied the elastic and other related properties of tetrahedral III-Ns material, and their theoretical data are in good agreement with the experimental data. They have studied the elastic and other related properties of tetrahedral III-Ns material, and their theoretical data are in good agreement with the experimental data In their work, they reported that the zone-center transverse-optical (TO) phonon distortions were calculated from the band structure and the total energy under uniaxial strain. Tse has recently examined a similar structure but with h-ZnS using HSE06.20 Such an approach in optimizing the estimated DFT bandgap value is to use hybrid exchange–correlation functionals such as HSE03 (based on a screened Coulomb potential), PBE0 [in combination with the PBE (Perdew–Burke–Ernzerhof) functional with a predefined amount of exact exchange],22 and B3YLP [by combining the Hartree–Fock (HF) exchange with DFT exchange correlation]23 by mixing generalized gradient approximation (GGA) exchange potentials with the HF non-local exact exchange.
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