原子与分子物理学报2016，Vol.33Issue(4)：745-752,8.DOI:10.3969/j.issn.1000-0364.2016.08.028
ZnS 电子结构及电性能应力效应的研究
Study of effects of pressure on electronic structure and electrical properties of ZnS
摘要
Abstract
The electronic structure , density of states , covalence charactoristics and the dielectric properties of the blende ZnS under 1 GPa compressional stress are studied by the plane wave generally gradient approximation density funtional theory calculation method .The calculational results show that the direct band gap is decreased from 2.7605 Åto 2.7049 Å, the symmetry remains unchanged .The direct band gap is decreased to 1.698 eV for the ZnS under 1 GPa.The carrier density is increased remarkably and the carrier mobilization as well as the photoelectricity process can be motivated .The band length is decreased from 2.3905 Åto 2.3405 Åunder 1 GPa stress;the bond number is increased from 1.820 to 1.860 per unit cell.There are four absorption peaks within the ultraviolet and the visible light region , the absorption strength of the peaks located at 170 nm and 210 nm is lowered under 1 GPa.关键词
ZnS/压应力/电子结构Key words
ZnS/Compressional stress/Electronic structures分类
化学化工引用本文复制引用
李凡生,余小英,杨欢,路清梅,张飞鹏,张忻..ZnS 电子结构及电性能应力效应的研究[J].原子与分子物理学报,2016,33(4):745-752,8.基金项目
国家自然科学基金项目（51572066）；广西教育厅高等学校科学技术研究重点项目 （）
