First-principles calculations of opto-electronic properties of IIIAs (III $=$ Al, Ga, In) under influence of spin–orbit interaction effects

[摘要] In this article, we present first-principles calculations for structural and opto-electric properties of IIIAs (III $=$ Al, Ga, In) in the zinc-blende phase. Our calculations are based on the full potential-linearized augmented planewave method implemented in the WIEN2k code. We employed Perdew–Burke–Ernzerhof generalized gradient and modified Becke–Johnson approximations as exchange–correlation potentials. Our calculated structure parameters are found to be in reasonable agreement with the available literature. It was found that the inclusion of spin–orbit interaction effect shifts the conduction band minima towards the Fermi level and provides band gaps very close to their experimental values. The optical properties such as complex dielectric functions, complex refractive indices, reflectivities, energy loss functions, optical conductivities and absorption coefficients at varied frequencies were investigated in detail. We found that static real part of dielectric functions and refractive index decreases with increase in band gap. Our calculated critical point energies (eV) are consistent with the experimental results.

[学科分类] 材料工程

[关键词] FP-LAPW;structural properties;electronic properties;spin–orbit interaction;optical properties.