Electronic and structural properties of group III nitrides and phosphides using density functional theory

Abstract

In recent years group III nitrides have gained recognition as being the most important materials for optoelectronics and electronics applications. The zinc-blende modification of GaN and AlN is receiving much attention over their wurtzite structure. Our present work deals with the detailed ab initio calculations of group III nitrides and phosphides in the zinc-blende phase. The plane wave pseudopotential approach is used to study the different properties of the material based on the concept of density functional theory (DFT). The converged plane wave cut-off energy (E(cut)) is used to set the number of plane waves, which varies from material to material. The calculated energy bandgaps are based on our theoretical equilibrium lattice constants. Our reported energy bandgap for InN (0.86 eV) is in good agreement with the recently reported experimental result (>0.7 eV and<1.0 eV).