物理学报Issue(12)：1-8,8.DOI:10.7498/aps.62.127301
BiOCl{001}表面原子与电子结构的第一性原理研究*
Study on the atomic and electronic structures of BiOCl{001}surface using first principles∗
摘要
Abstract
The surface relaxations, band structures, densities of states and surface energies of BiOCl{001} surfaces containing {001}-1Cl,{001}-BiO and{001}-2Cl are studied using first-principles based on density functional theory. The calculated results indicate that there exist obvious relaxations for the three types of{001}surfaces, especially for their double chlorine layers. The relaxation result of{001}-1Cl surface is the minimum one in the BiOCl{001}surfaces. Compared with the electronic structure of bulk BiOCl, BiOCl{001}surfaces exhibit the smaller band gap and stronger localized energy levels. Besides, both conduction and valence band of{001}-BiO shift towards the lower energy and there exist surface states at the bottom of conduction band. For{001}-2Cl, surface states are located at the top of valence band. The occurrences of these surface states can lead to the obvious reductions of band gaps for{001}-BiO and{001}-2Cl. Furthermore, the surface energy of BiOCl{001}is calculated and investigated. The analysis results show that surface energies of{001}-1Cl,{001}-BiO and{001}-2Cl are 0.09206 J·m−2, 2.392 J·m−2 and 2.461 J·m−2, respectively. Thus the{001}-1Cl possesses the minimum surface energy and the highest stability, while{001}-BiO and{001}-2Cl exhibit the higher reaction activities and are difficult to be exposed in the growth process of BiOCl crystal. Our obtained results provide the theoretical guidance for the further understanding of the facet-dependent photoreactivity of BiOCl, the fine manipulation of their photoreactivity, and the progress of actual application for BiOCl photocatalytic material.关键词
BiOCl{001}表面/表面弛豫/表面能/第一性原理Key words
BiOCl{001}surface/surface relaxation/surface energy/first-principles引用本文复制引用
李国旗,张小超,丁光月,樊彩梅,梁镇海,韩培德..BiOCl{001}表面原子与电子结构的第一性原理研究*[J].物理学报,2013,(12):1-8,8.基金项目
国家自然科学基金(批准号:21176168)、山西省国际合作项目(批准号:2012081017)和太原市科技项目(批准号:120123)资助的课题 （批准号:21176168）
