Theoretical studies of ZnSe epitaxy growth on GaA (001) surface were performed with first principle calculation, the bonding energy of absorbing monolayer atoms, charge and binding properties of the interface atoms were investigated to account for the growth of ZnSe films on different GaAs(001) surface. And it's concluded that As-terminated stable AsGa(001) substrate placed in Zn atmosphere, with absorption of Zn atoms on AsGa(001) substrate, which can be a counterweight to form a neutral GaAs/ZnSe interface, may be helpful in reducing the defects of the ZnSe epitaxy growth on GaAs(001) substr...
