Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations
- 作者: Li S.1,2, Zhang C.1, Min F.1, Dai X.3, Pan C.1, Cheng W.4
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隶属关系:
- School of Materials Science and Engineering
- Department of Advanced Materials Science, Faculty of Engineering
- Institute of Quantitative Biology and Medicine, SRMP and RAD-X
- Ningbo Institute of Materials Technology and Engineering
- 期: 卷 91, 编号 12 (2017)
- 页面: 2425-2430
- 栏目: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169808
- DOI: https://doi.org/10.1134/S0036024417120275
- ID: 169808
如何引用文章
详细
First-principles calculations are performed to investigate the crystal and electronic structures of BiOF crystal and its oxygen vacancy BiO7/8F. By analyzing the energy band structures, the total density of states and the partial densities of states, it is found that the band gaps for the perfect BiOF and BiO7/8F are 3.12 and 2.65 eV, respectively, which are smaller than the experiment value of 3.64 eV. There is a new electronic state within the forbidden band in the BiO7/8F, which could serve as a capture center for excited electrons, consequently improves the effective separation of electron-hole pairs, and makes the optical absorption band edge red shift. The calculated results demonstrate that the BiOF crystal and its oxygen vacancy BiO7/8F could be the potential application as photocatalytic semiconductor materials.
作者简介
Sen Li
School of Materials Science and Engineering; Department of Advanced Materials Science, Faculty of Engineering
Email: jsxzzhangchao@126.com
中国, Huainan, 232001; 2217-20 Hayashi-cho, Takamatsu, 761-0396
Chao Zhang
School of Materials Science and Engineering
编辑信件的主要联系方式.
Email: jsxzzhangchao@126.com
中国, Huainan, 232001
Fanfei Min
School of Materials Science and Engineering
Email: jsxzzhangchao@126.com
中国, Huainan, 232001
Xing Dai
Institute of Quantitative Biology and Medicine, SRMP and RAD-X
Email: jsxzzhangchao@126.com
中国, Suzhou, 215123
Chengling Pan
School of Materials Science and Engineering
Email: jsxzzhangchao@126.com
中国, Huainan, 232001
Wei Cheng
Ningbo Institute of Materials Technology and Engineering
Email: jsxzzhangchao@126.com
中国, Ningbo, 315201
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