摘要
基于密度泛函理论第一性原理研究了BiOCl(110)表面两种不同终止端(110)-BiCl和(110)-O电子结构和光吸收性质。结果表明:(110)-BiCl和(110)-O表面均未发生重构现象;(110)-BiCl表面导带底部出现明显表面态,导致该表面带隙降低,且价带与导带均朝低能方向移动;而(110)-O表面态位于价带顶,导带能带变窄导致该表面带隙略大于体相BiOCl;(110)-BiCl和(110)-O表面能分别为1.570 J·m-2和1.550 J·m-2;光吸收性质对比分析知,与BiOCl体相相比,(110)-BiCl表面吸收光谱发生明显红移。
The electronic structure and optical absorption of two different terminations （（110）-BiCl and （110）-O） for BiOCl （110 ） surfaces were calculated by the first-principles based on density functional theory. The results indicate that there is no obvious reconstruction for BiOCl（110） surfaces. For （110）- BiCl surface, surface states are located at the bottom of conduction band, reducing the band gap, and both the conduction and valence band of （110）-BiCl surface shift towards the lower energy. However, there exist surface states at the top of valence band of （110）-O surface, and the band gap of （110）-O surface is slightly wider than that of the bulk. Furthermore, the surface energies of （ 110 ）-BiCl and （110）-O are 1. 570 J·m-2 and 1. 550 J · m-2, respectively. Compared with the optical absorption spectra of BiOCl（110） surface and bulk phase BLOC1, it is found that there is an obvious red-shift for （110） -BiCl surface.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2014年第5期1286-1290,共5页
Journal of Synthetic Crystals
基金
国家自然科学基金(21176168)
关键词
BiOCl
电子结构
光吸收
第一性原理
BiOCl
electronic structure
optical absorption
first-principle
