First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I)
文献类型：期刊论文
| 作者 | Huang, Wen Lai |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 55期号:0页码:166-170 |
| 关键词 | Density functional theory Bismuth oxyhalide Photocatalyst Electronic structure Band-edge energy |
| ISSN号 | 0927-0256 |
| 通讯作者 | Huang, WL |
| 英文摘要 | To determine the band-edge positions of bulk BiOX (X = F, Cl, Br, I) in energy with respect to the vacuum level, we align the potentials of the bulk with those of the interior of the unrelaxed (001) and (100) slabs, based on density functional theory (DFT) calculations. The valence-band tops determined via the (001) slabs are generally > 1 V more positive than those through the (100) ones, and the strong anisotropy can be interpreted in terms of the orientation differences of electron spreading and charge redistributions, which are correlated with the surface stabilities. Since electron spilling is inevitable on surfaces, evaluating the energy positions of the bulk is not straightforward even using unrelaxed slabs. Although not covering the realistic surface and environmental effects, the present results still confirm the strong oxidative capabilities of the valence band holes in the present species as observed experimentally. (C) 2011 Elsevier B. V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | ELECTRONIC-STRUCTURES ; DFT CALCULATIONS ; WORK FUNCTION ; PHOTOCATALYSTS ; POTENTIALS ; INTERFACES ; SURFACES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000300728600021 |
| 公开日期 | 2013-10-26 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4288]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai. First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I)[J]. COMPUTATIONAL MATERIALS SCIENCE,2012,55(0):166-170. |
| APA | Huang, Wen Lai.(2012).First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I).COMPUTATIONAL MATERIALS SCIENCE,55(0),166-170. |
| MLA | Huang, Wen Lai."First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I)".COMPUTATIONAL MATERIALS SCIENCE 55.0(2012):166-170. |
入库方式： OAI收割
来源：过程工程研究所
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