| Summary: | First-principles calculations based on density functional theory have been performed for exploring the structural and electronic properties of Bi-doped Hg<sub>0.75</sub>Cd<sub>0.25</sub>Te (MCT), using the state-of-the-art computational method with the Heyd–Scuseria–Ernzerhof (HSE) of hybrid functional to correct the band gap. Structural relaxations, charge densities, electron localization functions (ELFs), density of states (DOSs), band structures, and band decomposed charge density were obtained to reveal the amphoteric behavior of Bi in Hg<sub>0.75</sub>Cd<sub>0.25</sub>Te. The bonding characteristics between Bi and host atoms were discussed by analyzing charge densities and ELFs. The influence of Bi impurity on the electronic structure of Bi-doped Hg<sub>0.75</sub>Cd<sub>0.25</sub>Te was also analyzed by the calculated DOSs, band structures, and the band decomposed charge density of the defect band. It has been demonstrated that Bi can show a typical amphoteric substitution effect of group V elements.
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