Fe掺杂α-Bi2O3光电性质的第一性原理研究

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (2): 278-282.

Fe掺杂α-Bi₂O₃光电性质的第一性原理研究

熊智慧^1,2, 李志西², 尹亚庆¹, 蒲朝波¹, 曾体贤², 安辛友²

1.成都师范学院物理与工程技术学院,成都 611130;
2.西华师范大学物理与空间科学学院,南充 637002

收稿日期:2020-10-26 发布日期:2021-03-24
通讯作者: 安辛友,博士,讲师。E-mail:guiziliu456@163.com
作者简介:熊智慧(1986—),男,四川省人,实验师。E-mail:cdsfxyxzh@163.com
基金资助:
国家自然科学基金(U1731123);教育部春晖计划(Z2016122);西华师范大学英才科研基金(17YC499)

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

XIONG Zhihui^1,2, LI Zhixi², YIN Yaqing¹, PU Chaobo¹, ZENG Tixian², AN Xinyou²

1.College of Physics and Engineering, Chengdu Normal University, Chengdu 611130, China;
2.College of Physics and Space Science, China West Normal University, Nanchong 637002, China

Received:2020-10-26 Published:2021-03-24

摘要/Abstract

摘要： 采用第一性原理杂化泛函HSE06方法对Fe掺杂α-Bi₂O₃的电子结构和光学性质进行了计算研究。结果表明,Fe掺杂α-Bi₂O₃体系有较小的结构变形,本征α-Bi₂O₃的禁带宽度为2.69 eV,Fe掺杂使α-Bi₂O₃的禁带宽度减小(约为2.34 eV)。对其光学性质研究得出Fe掺杂扩展了α-Bi₂O₃对可见光的吸收范围,即发生了红移,从而为Fe掺杂α-Bi₂O₃在光催化领域中的应用提供了理论依据。

关键词: Fe掺杂α-Bi₂O₃, 电子结构, 光学性质, 第一性原理

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

中图分类号:

O472

熊智慧, 李志西, 尹亚庆, 蒲朝波, 曾体贤, 安辛友. Fe掺杂α-Bi₂O₃光电性质的第一性原理研究[J]. 人工晶体学报, 2021, 50(2): 278-282.

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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Fe掺杂α-Bi₂O₃光电性质的第一性原理研究

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

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