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中文摘要：
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1．570J·m-2和1．550J·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。
英文摘要：
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.
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