Zhang Xue, Li Baihai, Wang Jianlin, Yuan Yu, Zhang Qiujie, Gao Zhanzhong, Liu Li-Min, Chen Liang
School of Energy Science and Engineering, University of Electronic Science and Technology of China, Chengdu 611731, China.
Phys Chem Chem Phys. 2014 Dec 21;16(47):25854-61. doi: 10.1039/c4cp03166k. Epub 2014 Oct 29.
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.
通过第一性原理计算研究了单层卤氧化铋的稳定性以及电子结构/能带结构。结果表明，除了BiOF之外，单层卤氧化铋材料由于其低形成能以及在整个布里渊区内不存在虚频，因而具有较强的能量稳定性和动力学稳定性。此外，电子结构和光吸收的计算表明，单层BiOI具有合适的带隙、适宜的带边位置、不同的轨道特征以及在价带最大值（VBM）和导带最小值（CBM）处不同的有效质量，因此展现出优异的光催化水分解活性。此外，所产生的压缩应变可以将单层材料的带边位置移动到更合适的位置，以增强其光催化活性。
