【摘要】 基于广义梯度近似平面电子波函数密度泛函理论计算的方法研究了无压力下和在1 GPa外压应力下闪锌矿结构ZnS的能带结构、电子状态密度、结合状况和介电性能。结果表明在外加1 GPa压力时闪锌矿结构ZnS晶格常数由2.7605减小到2.7049,对称性不变.在外压1 GPa应力下ZnS仍呈直接带隙的能带结构,带隙宽度较未加压力时减小到1.698 e V.在外加1 GPa压应力下ZnS费米能附近的载流子浓度大大增加,更容易发生跃迁而产生电迁移和光电现象。外加1 GPa压力时Zn-S键长由2.3905减小到2.3405,Zn-S成键数量由1.820个增加到1.860个.ZnS硫化物在紫外和可见光波段主要存在四个介电吸收峰,外加1 GPa压应力下位于170 nm和210 nm附近的直接跃迁介电吸收峰强度降低.更多还原

【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  to 2.7049 ,the symmetry remains unchanged.The direct band gap is decreased to 1.698 e V 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  to 2.3405  under 1GPa 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.更多还原