PbS插层层状BiOBr的第一性原理计算.pdfVIP

第 37 卷第 5 期 唐山师范学院学报 2015 年 9 月 Vol.37 No.5 Journal of Tangshan Normal University Sep. 2015 PbS 插层层状 BiOBr 的第一性原理计算 1 2 赵红丽 ，琚行松 （1. 唐山师范学院 化学系，河北 唐山 063000 ；2. 唐山师范学院 化工新材料与技术研究所，河北 唐山 063000 ） 摘 要：构建了PbS 插层层状BiOBr 晶胞（PbS-BiOBr ）。基于第一性原理对BiOBr 和PbS-BiOBr 的结构 进行了优化计算，在此基础上，计算、分析并比较了BiOBr 和PbS-BiOBr 的电子结构以及光学性质。结果表明， 在PbS-BiOBr 中，Pb 同时与两个Br 、两个S 原子形成共价键而致a 、b 轴缩短，c 轴拉长；与BiOBr 相比，PbS-BiOBr 价带顶因S3p 电子参与杂化而提升并致带隙变窄，所有光学性质均发生红移，其峰值均有所降低。 关键词：层状BiOBr ；PbS 插层；能带结构；态密度；光学性质 O641 A 1009-9115(2015)05-0029-06 中图分类号： 文献标识码： 文章编号： DOI ：10.3969/j.issn.1009-9115.2015.05.010 First Principle Calculation of PbS Intercalated Layered BiOBr 1 2 ZHAO Hong-li , JU Xing-song (1. Department of Chemistry, Tangshan Normal University, Tangshan 063000, China; 2. New Material Technology Research Center of Chemical Engineering, Tangshan Normal University, Tangshan 063000, China) Abstract: A kind of PbS intercalated layered BiOBr cell (PbS-BiOBr) was constructed. The crystal structure of BiOBr and PbS-BiOBr was optimized based on the first principle. Then the electronic structure and optical properties of BiOBr and PbS-BiOBr was calculated and analyzed. The results showed that, in PbS-BiOBr, covalent bonds formed between Pb and two Br, and between Pb and two S atoms, and a and b axis was shortened and c axis was elongated. Compared with BiOBr, PbS-BiOBr’s bandgap is narrowed by the valence band ascending due to the hybridization o