摘要
采用第一性原理的平面波赝势方法和广义梯度近似,研究了闪锌矿ZnS掺杂Cu前后的电子结构和光学性质。通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现引入杂质Cu后,在价带顶Cu3d态与S3p态发生p-d排斥,造成价带顶向高能端移动;在导带底Zn4s与Cu3p相互重叠,发生杂化,引起导带向低能端偏移,两方面的作用使得ZnS的带隙变小。掺Cu后ZnS的光吸收向低能端扩展,并且在可见光区生成新的吸收峰。
The electronic structure and optical properties of pure and Cu-doped sphalerite ZnS were studied by using first-principles plane wave pseudopotential method with the generalized gradient approximation. Analysis of the band structure, state density and partial state density of Cu doped ZnS showed that on top of valence band, p-d rejection effect between Cu3d state and S3p state occurred, which makes top of valence band move to higher energy side; on bottom of conduction band, Zn4S and Cu3p states overlap each other ,which causes hybrid. It makes conduction band excursion to lower energy side. Both of the effects result in the band gap narrowing. The optical absorption extends to lower energy side and generates a new peak of optical absorption in the visible light region after Cu doped ZnS.
出处
《安徽理工大学学报（自然科学版）》
CAS
2008年第4期85-88,共4页
Journal of Anhui University of Science and Technology:Natural Science
基金
安徽省绿色材料化学重点实验室科学研究基金资助项目(KLSF(I)03)
