First-Principles Study of Bi-Doping Effects in Hg0.75Cd0.25Te

Xueli Sun; Xuejun Su; Dechun Li; Lihua Cao

doi:10.3390/molecules26164847

First-Principles Study of Bi-Doping Effects in Hg_0.75Cd_0.25Te

Molecules. 2021 Aug 11;26(16):4847. doi: 10.3390/molecules26164847.

Authors

Xueli Sun¹, Xuejun Su¹, Dechun Li², Lihua Cao^{2

3}

Affiliations

¹ School of Basic Sciences for Aviation, Naval Aviation University, Yantai 264001, China.
² School of Information Science and Engineering, Shandong University, Qingdao 266200, China.
³ Engineering Training Center, Shandong University, Jinan 250100, China.

Abstract

First-principles calculations based on density functional theory have been performed for exploring the structural and electronic properties of Bi-doped Hg_0.75Cd_0.25Te (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_0.75Cd_0.25Te. 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_0.75Cd_0.25Te 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.

Keywords: Bi doping; Hg0.75Cd0.25Te; electronic structures; first-principles.

Grants and funding

91538201/National Natural Science Foundation of China