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• W4297192797 abstract "• The bowing coefficient for the lattice constant of InBi x As 1-x is −0.022 Å and the lattice constant of InBi is 6.657 Å. • The experimental electronic properties of InBi x As 1-x with bismuth concentration less than 0.1 is reproduced by the GGA + U method. • The bandgap narrowing of InBi x As 1-x is on account of the ascending of the VBM and the descending of the CBM. • The combination of the modified BAC model and a linear equation can be employed to describe the bandgap energy of the As-rich InBi x As 1-x . • When the bismuth concentration is 0.105, the bandgap energy of InBi x As 1-x can be lowered to 0 eV. The generalized gradient approximation (GGA) plus Hubbard U parameter method is adopted to made a research on the structure and electronic properties of the As-rich InBi x As 1-x . It is found that the standard bowing equation is more suitable for giving a description for the lattice constant than the linear equation. The bowing coefficient for the lattice constant of InBi x As 1-x is −0.022 Å. Based on the experimental lattice constant of InAs and the difference of the lattice constant between InAs and InBi acquired by the GGA method, the acquired lattice constant of InBi is 6.657 Å. It is also found that incorporating bismuth atoms in InAs can lower the bandgap energy quickly. The bandgap narrowing is on account of the ascending of the valence band maximum (VBM) and the descending of the conduction band minimum (CBM). For the sake of depicting the bandgap energy, the combination of the modified valence band anticrossing (MVBAC) model and a linear equation is employed. It is observed that the combination can give an accurate estimation. Besides, when the bismuth concentration reaches up to 0.105, the bandgap energy of InBi x As 1-x can be lowered to 0 eV." @default.
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• W4297192797 date "2022-11-01" @default.
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• W4297192797 title "The structure and electronic properties of InBixAs1-x alloy (0 ≤ x < 0.1) predicted by first-principles calculations" @default.
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• W4297192797 doi "https://doi.org/10.1016/j.infrared.2022.104367" @default.
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