Structural and electronic property calculations of InxGa1-xAs alloy based on all electron potentials from first-principle theory

Abstract

First-principle calculation has been performed to study the structural and electronic properties of binary GaAs and InAs semiconductors and their alloy In_xGa_1-xAs using projector augmented wave (PAW) and PAW+U techniques, based on all electron (AE) potentials. The effect of composition x of indium (In) on equilibrium lattice constant (ɑ₀), bulk modulus (B₀) and pressure derivative of bulk modulus (B₀') have been investigated using local density approximation (LDA), PAW and PAW+U techniques. The values of bandgap (E_g) of GaAs, InAs and In_xGa_1-xAs have been calculated from these methods. The structural and electronic parameters ɑ₀, B₀ and E_g have been found to be nonlinear with alloy composition x. The calculated values are compared with the experimental values and the values reported by different researchers. A fairly good agreement has been obtained between them.