Band Gap Calculations of Ternary $InN_{0.03125}P_{0.96875}$ Alloy

In the current study, structural and electronic properties of ternary dilute nitride $InN_{x}P_{1-x}$ alloys have been investigated by using density functional theory. The equilibrium lattice parameter of studied material has been calculated in zinc-blende phase. 2× 2× 2 supercell with 64 atoms has been used for calculations. The lattice parameter of $InN_{0.03125}P_{0.96875}$ alloy is found to be 5.852 Å. 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 $InN_{0.03125}P_{0.96875}$ alloy is a direct band gap semiconductor with energy band gap of 1.198 eV.