Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory

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.