First principles study of structural, electronic and optical properties of indium gallium nitride arsenide lattice matched to gallium arsenide

Abstract First principles calculations in the framework of the full-potential linearized augmented plane wave (FP-LAPW) scheme have been carried out. The dilute-nitride zinc blende (In x Ga 1− x N y As 1− y ) was modeled at selected nitrogen compositions of y =3.125%, 6.25% and 9.375% lattice matched to gallium arsenide (GaAs). We pay attention to the In x Ga 1− x N y As 1− y alloy which can be perfectly lattice matched to the GaAs over its entire compositional range. In our study, this is achieved when a condition y ~2.7 x is maintained. The band structure calculations were performed with and without relaxation by using the generalized gradient approximation of Engel and Vosko (EV-GGA) as well as by the modified Becke–Johnson potential exchange (TB-mBJ). The action of the localized potential of subsisted nitrogen atoms was attributed to effect of relaxation. Increasing both indium and nitrogen compositions leads to decreasing energy band gap. In addition a band anti-crossing model (BAC) was also adopted to study the composition dependence of the direct band gap of quaternary alloys, building a bridge between their electronic and linear optical properties.