The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting
文献类型：期刊论文
| 作者 | Zhang, Xue ; Li, Baihai ; Wang, Jianlin ; Yuan, Yu ; Zhang, Qiujie ; Gao, Zhanzhong ; Liu, Li-Min ; Chen, Liang |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2014 |
| 卷号 | 16期号:47页码:25854 |
| 中文摘要 | The stabilities and electronic/band structures of single-layer bismuth oxyhalides have been investigated by employing first-principles calculations. The results indicate that the single-layer bismuth oxyhalide materials, except for BiOF, have robust energetic and dynamical stabilities because of their low formation energies and the absence of imaginary frequencies within the entire Brillouin zone. Furthermore, calculations of the electronic structures and optical absorptions indicate that single-layer BiOI possesses a favorable band gap, suitable band edge positions, different orbital characteristics and different effective masses at the valence band maximum (VBM) and conduction band minimum (CBM), thus presenting excellent photocatalytic activity for water splitting. Moreover, the resulting compressive strains can shift the band edge positions of the single-layer materials to more suitable places to enhance their photocatalytic activities. |
| 公开日期 | 2015-09-20 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/11983]  |
| 专题 | 宁波材料技术与工程研究所_2014专题 |
| 推荐引用方式 GB/T 7714 | Zhang, Xue,Li, Baihai,Wang, Jianlin,et al. The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(47):25854. |
| APA | Zhang, Xue.,Li, Baihai.,Wang, Jianlin.,Yuan, Yu.,Zhang, Qiujie.,...&Chen, Liang.(2014).The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(47),25854. |
| MLA | Zhang, Xue,et al."The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.47(2014):25854. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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