高压物理学报Issue(6)：641-647,7.DOI:10.11858/gywlxb.2014.06.001
高压下 ZnTe 的电子结构和光电性质
Electronic Structure and Photoelectric Properties of ZnTe under High Pressure
摘要
Abstract
The electrons structure and photoelectric properties of zinc-blende structural ZnTe were in-vestigated under high pressure,using first-principles plane-wave pseudo-potential method.The dielec-tric function and optical absorption coefficient were also predicted under high pressure.The results show that the distributions of density of states of Te and Zn atoms under high pressure shift towards lower energy direction and cover wider range.High pressure leads to stronger hybridization between Te 5p and Zn 3d electrons.The direct band gap increases gradually with pressure while the indirect band gap decreases.The direct band gap structure becomes an indirect one when the ambient pressure reaches 10.7 GPa.High pressure helps the transitions between Te 5p and Zn 3d electrons.The optical absorption coefficient increases,which leads to more electron-hole pairs and enhances the conductivity.关键词
密度泛函理论/电子结构/光电性质/高压Key words
density functional theory/electronic structure/photoelectric properties/high pressure分类
数理科学引用本文复制引用
胡永金,何开华..高压下 ZnTe 的电子结构和光电性质[J].高压物理学报,2014,(6):641-647,7.基金项目
国家自然科学青年基金(41104054) （41104054）
湖北省教育厅科研基金(B20122301) （B20122301）
