文献类型：期刊文献

英文题名：Molecular vibration theoretical analysis of two-dimensional photoelectric conversion material WSe2

作者：Zhang, Rui[1]; Li, Hongbo[1]; Hao, Guoqiang[1]; Liu, Wenbo[2,3]; Ye, Xiaojun[1]; Li, Zhenghong[1]; Yuan, Xiao[1]; Liu, Cui[1]

机构：[1] East China University of Science and Technology, Shanghai, 200237, China; [2] Tongji University, Shanghai, 200092, China; [3] Shanghai New Energy Center for Technology Transfer and Industry Promotion, 200001, China

年份：2018

卷号：765 KEM

起止页码：16

外文期刊名：Key Engineering Materials

收录：EI(收录号：20181504999647)

语种：英文

外文关键词：Energy gap - Group theory - Vibration analysis - Calculations - Monolayers - Dispersions - Photoelectricity - Phonons - Selenium compounds - Tungsten compounds

摘要：Monolayer WSe2 is flexible, nearly transparent and direct band-gap semiconductor with the potential to be new generation thin film photoelectric conversion materials. The molecule vibration modes of monolayer and bulk WSe2 was analyzed by factor group and the phonons dispersion and vibration frequency was calculated by first-principles based on density functional theory. Furthermore, the comparison between the above calculations and experiment values of Raman shift of monolayer and bulk WSe2 was made to verify the accuracy of theoretical analysis and theoretically explain the differences of monolayer and bulk WSe2 materials in Raman spectra. ? 2018 Trans Tech Publications, Switzerland.