Band Gap Calculations of Ternary InN0.03125P0.96875 Alloy

Abstract

In the current study, structural and electronic properties of ternary dilute nitride InNxP1-x alloys have been investigated by using density functional theory. The equilibrium lattice parameter of studied material has been calculated in zinc-blende phase. 2 x 2 x 2 supercell with 64 atoms has been used for calculations. The lattice parameter of InN0.03125P0.96875 alloy is found to be 5.852 angstrom. By means of the equilibrium lattice parameter, electronic band structure has been calculated for dilute 3.125% nitride composition. It is found that a ternary InN0.03125P0.96875 alloy is a direct band gap semiconductor with energy band gap of 1.198 eV.