光谱学与光谱分析, 2018, 38 (6): 1763, 网络出版: 2018-06-29
钙钛矿(C6H5CH2NH3)2PbBr4拉曼光谱研究
Raman Study of Perovskite (C6H5CH2NH3)2PbBr4
摘要
运用激光拉曼光谱实验和密度泛函理论计算研究了450~1 700 cm-1光谱范围内有机-无机杂化钙钛矿材料(C6H5CH2NH3)2PbBr4的振动模式特性。 对比实验所得拉曼光谱和理论计算所得拉曼光谱, 发现密度泛函理论计算可以很好的模拟(C6H5CH2NH3)2PbBr4有机部分的分子振动模式。 同时通过比较分析密度泛函理论计算和参考文献, 对450~1 700 cm-1光谱范围内的拉曼峰的分子振动模式进行了初步的归属, 并发现该光谱范围内的拉曼峰主要是由(C6H5CH2NH3)2PbBr4分子中有机部分振动所产生的。
Abstract
Raman scattering experiment and density functional theory calculation have been applied to investigate the vibrational modes of perovskite (C6H5CH2NH3)2PbBr4 in the spectral range of 450~1 700 cm-1. Comparing the experimental Raman spectrum and theoretical calculated result, it was found that density functional theory can be well applied to simulate the vibration modes oforganic part of (C6H5CH2NH3)2PbBr4. Furthermore, the origins of the observed Raman peaks in the spectral range of 450~1 700 cm-1 have been assigned by comparing the results of density functional theory calculation and literature reports. In addition, it was found that the Raman peaks in this spectral range are mainly originated from the vibrational modes of organic part of (C6H5CH2NH3)2PbBr4.
彭恒, 刘帅, 陈相柏. 钙钛矿(C6H5CH2NH3)2PbBr4拉曼光谱研究[J]. 光谱学与光谱分析, 2018, 38(6): 1763. PENG Heng, LIU Shuai, CHEN Xiang-bai. Raman Study of Perovskite (C6H5CH2NH3)2PbBr4[J]. Spectroscopy and Spectral Analysis, 2018, 38(6): 1763.