First principle calculation of ZnSe epitaxy on Si and GaAs substrates

With first principle calculations, theoretical studies of ZnSe epitaxy growth both on GaA (001) and Si(001) surfaces were performed, the bonding energy of absorbing monolayer atoms, charge and binding properties of the interface atoms were thoroughly investigated to account for the growth of ZnSe films on different GaAs and Si substrates. 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) substrate. It´s not the lattice mismatch between substrates and epitaxy layers but the non-polar ionic bond and polar covalent bond variety which played a vital role in ZnSe epitaxy growth on Si (001) and GaAs(001) layers.