A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

Author(s)

Bastos, Carlos M. O. ^[1] ; Sabino, Fernando P. ^[1] ; Sipahi, Guilherme M. ^[1] ; Da Silva, Juarez L. F. ^[2]

Affiliation

^[1] Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP - Brazil

^[2] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: Journal of Applied Physics; v. 123, n. 6 FEB 14 2018.
• Web of Science Citations: 7

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, is due to the unphysical self-interaction problem that mainly affects 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 report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the a parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, 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 a values that ranged from 0.209 to 0.343, which deviate by 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 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 k.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. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k.p parameters. Published by AIP Publishing. (AU)

• FAPESP's process: 13/21045-2 - Theoretical prediction of the structure, thermodynamic stability, electronic, and reactivity properties of nanoclusters
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Regular Research Grants