湖北民族学院学报（自然科学版）2016，Vol.34Issue(1)：50-53,4.DOI:10.13501/j.cnki.42-1569/n.2016.03.013
Cu2O电子结构与光学性质的第一性原理研究
First-principles of Electronic Structure and Optical Properties of Cu2O
摘要
Abstract
The electronic structure and optical properties of Cu2 O bulk were determined in the framework of density functional theory from first-principles. The results indicated that the Cu2 O bulk showed a direct band gap of 0.524 eV. The valence band maximum was principally occupied by the Cu-3d states and O-2p states,while the conduction band bottom was fundamentally dominated by the Cu-4p states and O-2p states in the Cu2 O bulk. Moreover,the static dielectric function and the maximum peak of optical absorp-tion coefficient for the Cu2 O bulk were 8.27 and 1.83×105 cm-1 ,respectively. The results provided useful theoretical guidance for the applications of Cu2 O bulk in photoelectric detectors.关键词
第一性原理/Cu2O/电子结构/光学性质Key words
first-principles/Cu2 O/electronic structure/optical properties分类
数理科学引用本文复制引用
张昌华,余志强..Cu2O电子结构与光学性质的第一性原理研究[J].湖北民族学院学报（自然科学版）,2016,34(1):50-53,4.基金项目
湖北省自然科学基金项目 （）
