First-Principles Study on Electronic and Optical Properties of  Fe Doped α-Bi2O3

Abstract

Abstract: The electronic structure and optical properties of Fe doped α-Bi₂O₃ were studied by using the first-principles hybrid functional HSE06 method. The calculation results show that Fe doped α-Bi₂O₃ has a small structural deformation, the intrinsic α-Bi₂O₃ has a band gap of 2.69 eV, and Fe doping reduces the band gap of α-Bi₂O₃(about 2.34 eV). The optical properties show that the absorption range of visible light of α-Bi₂O₃ is extended by Fe doping, that is, absorption spectrum redshifts, and the optical properties change mainly in the low energy range. Therefore, it provides a theoretical basis for the application of Fe doped α-Bi₂O₃ in the field of photocatalysis.

Key words: Fe doped α-Bi₂O₃, electronic structure, optical property, first-principle

CLC Number:

O472

XIONG Zhihui, LI Zhixi, YIN Yaqing, PU Chaobo, ZENG Tixian, AN Xinyou. First-Principles Study on Electronic and Optical Properties of Fe Doped α-Bi₂O₃[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 278-282.

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First-Principles Study on Electronic and Optical Properties of Fe Doped α-Bi₂O₃

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