Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations

被引：4

作者：

Li, Sen ^{[1
,2
]}

Zhang, Chao ^{[1
]}

Min, Fanfei ^{[1
]}

Dai, Xing ^{[3
,4
]}

Pan, Chengling ^{[1
]}

Cheng, Wei ^{[5
]}

机构：

[1] Anhui Univ Sci & Technol, Sch Mat Sci & Engn, Huainan 232001, Peoples R China

[2] Kagawa Univ, Fac Engn, Dept Adv Mat Sci, 2217-20 Hayashi Cho, Takamatsu, Kagawa 7610396, Japan

[3] Soochow Univ, Inst Quantitat Biol & Med, SRMP, Suzhou 215123, Peoples R China

[4] Soochow Univ, RAD X, Suzhou 215123, Peoples R China

[5] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 91卷 / 12期

关键词：

bismuth oxyhalides; photocatalytic activity; electronic structure; first-principles calculations; LIGHT PHOTOCATALYTIC ACTIVITY; BENZENE DEGRADATION; TIO2(110) SURFACE; 1ST PRINCIPLES; CARBON; DECOMPOSITION; IRRADIATION; OXIDATION; CATALYST; CASTEP;

D O I：

10.1134/S0036024417120275

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2425 / 2430

页数：6

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