A DFT study on the mechanical, optical, and electronic properties of (Ga,Al)N counterparts of T-Graphene

Abstract

This study employs density functional theory calculations to investigate the unique properties of aluminum nitride (AlN) and gallium nitride (GaN) analogs of T-Graphene, denoted as TAlN and TGaN. We explore their mechanical, electronic, and optical properties. Results revealed that the lattice topology of these materials introduces isotropy in optical and mechanical properties. Their Young modulus varies between 12–112 GPa. Phonon dispersion and ab initio molecular dynamics analysis suggest their dynamic and thermal stabilities. The optical analysis demonstrates high absorption coefficients and reflectivity peaks in the UV region for these materials.