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

Pandey, Bramha Prasad; Kumar, V

Abstract

First-principle calculation has been performed to study the structural and electronic properties of binary GaAs and InAs semiconductors and their alloy InxGa1-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 (Eg) of GaAs, InAs and InxGa1-xAs have been calculated from these methods. The structural and electronic parameters ɑ0, B0 and Eg 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.

Keyword(s)

GaAs, InAs semiconductors, InxGa1-xAs alloy, DFT, EOS, Local density approximation, Projector augmented, wave, First-principle calculation

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