Cluster Model for p-Type Doping of ZnSe

Cluster model with DV-X_α method is used to study the structural and electronic properties of the p-type doping of ZnSe. It is found that there is Jahn-Teller distortion for P doping and almost no Jahn-Teller distortion for N doping, and that the impurity levels with respect to the maximum of valence band are 118 and 96meV for N and P doping, respectively. The reasons why N can serve as a better dopant than P for p-type ZnSe are discussed.