Abstract

BERBER, M. et al. Structural, electronic, and optical properties of quaternary alloys Al_0.50Ga_0.50N_xSb_1-x: a first-principles study. Rev. mex. fis. [online]. 2020, vol.66, n.6, pp.790-796.  Epub Jan 31, 2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.66.790.

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, electronic, and optical properties of Al0.50Ga0.50NxSb1-x in zincblende structure. The exchange and correlation potential is described by the generalized gradient approximation of Perdew, Burke, and Ernzerhof (GGA-PBEsol) coupled with TB-mBJ approaches. The studied structures show that all structures are semiconductors and have a direct bandgap except Al0.50Ga0.50N0.25Sb0.75, which has a semi-metallic behavior. The optical properties such as refractive index, extinction coefficient, and optical conductivity are discussed in detail. Our result shows these materials are considered as promising materials for optoelectronic applications in the visible and infrared region. To our knowledge, this is the first time that a study has been done on this alloy, and we would like it to serve as a reference for the next studies.

Keywords : First-principles computation; GGA-PBEsol approximation; TB-mBJ; optical properties.