Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations
文献类型：期刊论文
| 作者 | Pan, Chengling; Li, Sen; Zhang, Chao; Min, Fanfei; Dai, Xing; Cheng, Wei |
| 刊名 | RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017 |
| 卷号 | 91期号:12页码:2425-2430 |
| ISSN号 | 0036-0244 |
| 英文摘要 | 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. |
| 公开日期 | 2017-12-25 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/13493]  |
| 专题 | 2017专题 |
| 推荐引用方式 GB/T 7714 | Pan, Chengling,Li, Sen,Zhang, Chao,et al. Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,2017,91(12):2425-2430. |
| APA | Pan, Chengling,Li, Sen,Zhang, Chao,Min, Fanfei,Dai, Xing,&Cheng, Wei.(2017).Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations.RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,91(12),2425-2430. |
| MLA | Pan, Chengling,et al."Electronic structural properties of BiOF crystal and its oxygen vacancy from first-principles calculations".RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 91.12(2017):2425-2430. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。