Structural and electronic properties of InNxP1-x alloy in full range (0 <= x <= 1)

Abstract

We have performed first-principles method to investigate structural and electronic properties of InNxP1-x ternary semiconductor alloy in full range (0 <= x <= 1) using density functional theory. We have used modified Becke-Johnson potential to obtain accurate band gap results. From the electronic band structure calculation we have found that InNxP1-x become metal between 47 and 80% of nitrogen concentration. Additional to our band gap calculations, we have also used the band anticrossing model. The band anticrossing model supplies a simple, analytical expression to calculate the physical properties, such as the electronic and optical properties, of III-NxV1-x alloys. The knowledge of the electron density of states is required to understand and clarify some properties of materials such as the band structures, bonding character and dielectric function. In order to have a deeper understanding of these properties of the studied materials, the total and partial density of states has been calculated. Finally, we have calculated the total bowing parameter b of studied alloys, together with three contributions b(VD), b(CE), and b(SR) due to volume deformation, different atomic electron negativities and structural relaxation, respectively.