摘要
本文采用密度泛函第一性原理的理论计算方法,研究了二元化合物半导体ZnS(Se、Te)的电子能带结构、弹性及光学性质。计算得到的弹性相关的物理量如弹性常数和实验值符合较好。低温下ZnS、ZnSe和ZnTe的德拜温度分别为274.725 K、220.466 K和162.165 K,随阴离子半径的增大,德拜温度呈减小趋势。ZnS、ZnSe和ZnTe的静态介电常数ε1(0)分别为4.71、5.58和7.18。在低能区,介电函数实部随入射光子能量的增加而增加,ZnTe的介电常数值达到最大值(13.78)时对应的光子能量最小(3.61 eV)。ZnS、ZnSe和ZnTe的静态折射率分别为2.17、2.36和2.68。在外场作用下,这三者的折射率最大值分别为nZnS(7028 eV)=3.57、nZnSe(6.60 eV)=3.56和nZnTe(3.69 eV)=3.82。通过吸收系数图谱拟合出ZnS(Se、Te)的吸收边分别为3.7953 eV、2.9329 eV和2.48765eV,与实验值非常接近。
The electronic band structure,elastic and optical properties of ZnS(Se、Te)have been studied using first principle method based on the density functional theory(DFT).The calculated elastic physical quantities such as the elastic constants are in good agreement with the experimental values.Results show that Debye temperatures of ZnS,ZnSe and ZnTe at low temperature are 274.725 K,220.466 K and 162.165 K respectively,which decrease with the increase of anionic radius.Static dielectric constants of ZnS,ZnSe and ZnTe are 4.71,5.58 and 7.18 respectively.In the low energy region,the real part of dielectric function increases with the increase of the incident photon energy.Among these three semoconductors,ZnTe reaches the highest dielectronic constant(13.78)at the lowest photon energy(3.61eV).Static refractive indices are 2.17,2.36 and 2.68,and the maximum refractive indices under external electromagnetic field are n ZnS(7028 eV)=3.57、n ZnSe(6.60 eV)=3.56 and n ZnTe(3.69 eV)=3.82 respectively.The absorption edges are fitted to be 3.7953 eV,2.9329 eV 2.48765 eV forZnS,ZnSe and ZnTe respectively via the absorption spectrum coefficient.The results are in good agreement with the experimental values.
作者
黄育红
介万奇
徐凌燕
骆娟宁
HUANG Yu-hong;JIE Wan-qi;XU Ling-yan;LUO Juan-ning(School of Physics&Information Technology,Shaanxi Normal University,Xian 710062,China;State Key Laboratory of Solidification Processing,School of Materials Science and Engineering,Northwestern Polytechnical University,Xian 710072,China)
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2013年第6期1046-1053,共8页
Journal of Synthetic Crystals
基金
国家自然科学基金(11104175)
大学生创新创业训练计划项目(CX12133)
关键词
电子能带结构
弹性
介电常数
折射率
吸收边
electronic band structure
eletricity
dielectric coefficient
refractive indice
absorption edge
