钙钛矿(C_6H_5CH_2NH_3)_2PbBr_4拉曼光谱研究  

Raman Study of Perovskite (C_6H_5CH_2NH_3)_2PbBr_4

作　　者：彭恒 刘帅 陈相柏 PENG Heng;LIU Shuai;CHEN Xiang-bai(Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430205, China PENG Heng, LIU Shuai, CHEN Xiang-bai＊ Laboratory of Optical Information Technology, School of Science, Wuhan Institute of Technology, Wuhan 430205, Chin)

机构地区：[1]武汉工程大学理学院光学信息技术实验室,湖北武汉430205

出　　处：《光谱学与光谱分析》2018年第6期1763-1765,共3页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金面上项目(11574241)资助

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 700cm^(-1)光谱范围内有机-无机杂化钙钛矿材料(C_6H_5CH_2NH_3)_2PbBr_4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(C_6H_5CH_2NH_3)_2PbBr_4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 700cm^(-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(C_6H_5CH_2NH_3)_2PbBr_4分子中有机部分振动所产生的。Raman scattering experiment and density functional theory calculation have been applied to investigate the vibrational modes of perovskite（C6H5CH2NH3）2PbBr4in the spectral range of 450-1 700cm-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 700cm-1have 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.

关 键 词：密度泛函理论 钙钛矿(C6H5CH2NH3)2PbBr4 拉曼光谱 

分 类 号：O433.4[机械工程—光学工程]