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- Title
An Ab Initio Study on the Properties of Sb-Rich GaBi<sub>x</sub>Sb<sub>1−x</sub>.
- Authors
Zhao, Chuan-Zhen; Wang, Fei
- Abstract
GaBixSb1−x has been considered as a technologically important III–V semiconductor alloy for its potential applications in mid-infrared and near-infrared devices. So far, we still know little about the properties of the Sb-rich GaBixSb1−x. In order to better understand it, first-principles calculations have been performed. A more accurate lattice constant of GaBi has been obtained in this work, and its value was 6.275 Å. After fitting the calculated lattice constant of GaBixSb1−x, it yields b = 0.011 Å. Based on the band structures and the partial densities of states of GaBixSb1−x, it has been found that the initial Bi level lies 1.0 eV below the valence band maximum (VBM) of GaSb at the G point. It has also been found that the highly localized Ga-3d peak can be used to ascertain the valence band offset between GaSb and GaBi. According to the location of the localized Ga-3d peak, the valence band offset between GaSb and GaBi was 0.42 eV. In addition, the direct band gap energy in the Sb-rich range decreases quickly due to the rise of the VBM and the decline of the conduction band minimum. For the sake of describing the band gap energy, a combination of a linear equation and the fusion-repelling model is proposed.
- Subjects
CONDUCTION bands; DENSITY of states; LATTICE constants; VALENCE bands; ENERGY bands; BAND gaps
- Publication
Journal of Electronic Materials, 2024, Vol 53, Issue 7, p3768
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-024-11104-x