In-composition effect on band gap width of Sc 1− xIn xN alloys

Abstract

We report first-principles calculations to analyze the In-composition effect on band gap width of Sc 1− x In x N alloys in wurtzite structure for the compositions x = 0 , 0.25 , 0.5 , 0.75 , 1 . The calculations were performed in the framework of the density functional theory (DFT) using the full potential-linearized augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We used both Perdew–Burke–Ernzerhof (PBE) and Engel–Vosko (EV) functional of generalized gradient approximation (GGA) for the exchange-correlation potential. First, the lattice parameters with PBE functional were optimized. Subsequently, using PBE and EV functional, the band structure at equilibrium volume for each In-concentration was calculated. The gap bowing in wurtzite structure was obtained and analyzed. The calculated band structure with PBE and EV functional for all the compounds are similar, however a band gap wider with EV functional was obtained.