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运用密度泛函平面波赝势方法和广义梯度近似,对替代式掺杂Ag和Zn的闪锌矿CdS的超晶胞晶体结构、电子结构和光学性质进行了计算,分析了其电子态分布与结构的关系,给出了掺杂前后CdS体系的介电函数和复折射率函数.研究表明,掺有Ag的CdS晶体空穴浓度增大,会明显提高材料的电导率,而Zn掺杂不改变CdS晶体载流子浓度;Ag,Zn掺杂体系光学带隙均变窄;通过分析掺杂前后CdS晶体的介电函数和复折射率函数,解释了体系的发光机理.
The crystal structures, electronic structures and optical properties of sphalerite CdS with substitutional Ag and Zn doping were calculated by density functional wavefront pseudopotential method and generalized gradient approximation. The distribution and structure of the electronic states , The dielectric function and birefringence index function of CdS before and after doping are given.The results show that the hole concentration of CdS doped with Ag is increased and the conductivity of the material is obviously increased without changing the doping of Zn CdS crystal carrier concentration; Ag, Zn-doped optical band gap narrowed; by analyzing the CdS crystal doping before and after the dielectric function and birefringence index function, explain the system of light-emitting mechanism.