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

Abstract

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 plane wave 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.

Application of k . p method on band structure of GaAs obtained through joint density functional theory

“…The direct manifestation of SO coupling in band structure is splitting of valence energy bands into light-hole (LH), heavyhole (HH) and spin-orbit (SO) split-off hole bands. Further, the calculated values using JDFTx are not overestimated but in good agreement with the recently reported finding [48].…”

“…2 (a) and (b) respectively. The calculated band gap is in fair agreement with recently reported finding [48]. The direct manifestation of SO coupling in band structure is splitting of valence energy bands into light-hole (LH), heavyhole (HH) and spin-orbit (SO) split-off hole bands.…”

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

“…As the volume continues to increase, the energy of the unit cell increases and the system moves towards volatility as shown in Fig Other Theoretical work 6.230 [30] 49 [30] 4.01 [30] 6.09 [31] 58.1 [32] 3.93 [33] 6.1669 [34] 54.4116 [34] 4.1091 [34] 6.1184 [34] 54.4378 [34] 4.2531 [34] Al0.75Ga0.25Sb The bulk modulus is an indicator of a material's stiffness. Stronger materials have a higher modulus of compressibility [35].…”

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite

“…Generalized gradient approximation (GGA) of Perdew‐Burke‐Ernzehof, local density approximation (LDA) of Perdew‐Wang, and modified Beck‐Johnson (mBJ) approximation developed by Trans and Blaha were taken as exchange‐correlation potentials. For calculation of the optoelectronic properties, the effect of spin‐orbit coupling (SOC) was also applied, which makes use of second variational approach to acquire better results . In FP‐LAPW technique, the unit cell is divided into two sections: (a) the nonoverlapping Muffin Tin (MT) spheres of radius R MT and (b) the interstitial site.…”