Abstract
In this study, a 16-atom simple cubic supercell based on the special quasi-random structure scheme of Zunger et al. of Al1-xInxAs and In1-xGaxAs ternary alloys has been considered for linear optical properties using the full-potential linearized augmented plane method wave based on density functional theory. The generalized gradient approximation of Wu and Cohen (GGA-WC) scheme has been used for calculating the structural properties of both ternary alloys for x (0.125≤x ≤0.875). Band structure calculations are executed using the newly called Tran-Balha modified Becke–Johnson (TB-mBJ) approximation. The calculated lattice parameters, bulk modulus and band gap values are in good agreement with available experimental and theoretical results. The density of states of Al1-xInxAs and In1-xGaxAs ternary alloys were analyzed.Finally, the linear optical properties such as dielectric function, refractive index, extinction coefficient, absorption coefficient, optical conductivity and reflectivity are calculated and discussed in detail. Our results agree well with the offered theoretical and experimental data in the literature. The obtained results approves that the two ternary alloys are a promising candidate for photovoltaic applications
Published Version
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