A Comprehensive Study of $g$-Factors, Elastic, Structural and Electronic Properties of III-V Semiconductors using Hybrid-Density Functional Theory

TL;DR

This study employs hybrid-density functional theory with fitted parameters to accurately predict structural, electronic, and magnetic properties of various III-V semiconductors, addressing previous limitations in theoretical modeling.

Contribution

It introduces a systematic fitting of the hybrid-DFT parameter alpha for 12 III-V compounds to improve the accuracy of band gap and SOC predictions without affecting structural parameters.

Findings

Effective masses agree with experimental data.

Fitted alpha values reduce band gap and SOC deviations.

Calculated g-factors closely match experimental results.

Abstract

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, due to the unphysical self-interaction problem that affects mainly the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we will report a consistent study of the structural and electronic properties of the III-V semiconductors employing the screening hybrid-DFT framework, fitting the $\alpha$ parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, InSb, in order to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose $\alpha = 0.127$, we obtained $\alpha$ values spreading from 0.209 to 0.343, deviating less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of the $\alpha$ does not affect those structural parameters when compared with the HSE06 functional, where $\alpha = 0.25$. Our analysis of the band structure based on the $\textbf{k}{\cdot}\textbf{p}$ method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Finally, we estimate the values of $g$-factors, extracted directly from band structure, which are close to experimental results indicating that the obtained band structure produced a realistic set of $\textbf{k}{\cdot}\textbf{p}$ parameters.