钙钛矿(C6H5CH2NH3)2PbBr4拉曼光谱研究

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。

Raman Study of Perovskite (C6H5CH2NH3)2PbBr4

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.