钙钛矿CH3NH3PbBr3电子结构和光吸收特性的第一性原理研究.pdfVIP

Material Sciences 材料科学, 2017, 7(1), 64-71 Published Online January 2017 in Hans. /journal/ms /10.12677/ms.2017.71009 First-Principle Study of Electronic Structure and Optical Absorption of Perovskite CH NH PbBr 3 3 3 1* 1 2 Hongfei Liu , Na Wang , Zhongwei Zhang 1 School of Science, Tianjin Chengjian University, Tianjin 2 School of Computer and Information Engineering, Tianjin Chengjian University, Tianjin th th th Received: Dec. 27 , 2016; accepted: Jan. 10 , 2017; published: Jan. 13 , 2017 Copyright ? 2017 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Open Access Abstract Using first-principle calculations based on density functional theory (DFT), we have studied the electronic structure and optical properties of orthorhombic perovskite CH NH PbBr (Pnma). The 3 3 3 structural properties and band gap value calculated with the optB86b+vdWDF functional are in good agreement with experimental results. Thus, consideration of the vdW interactions is impor- tant for theoretical investigation of CH NH PbBr . The analysis of partial density of states shows 3 3 3 that the organic CH3NH3 makes little contribution to the top valence (VBM) and bottom conduction bands (CBM). The VBM is mainly composed of Br 4p states, while the CBM is dominated