First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface

We theoretically investigated the lattice structure, interface bonding energy, optical absorption properties and electronic properties of WZ-ZnO (1 1 2)/CdS (1 1 0) interface from first-principles calculations. The interface lattice mismatch is less than 4.3%. The atomic bond lengths and atomic positions change slightly on the interface after relaxation. The WZ-ZnO (1 1 2)/CdS (1 1 0) interface has bonding energy about −0.61 J/m2, suggesting that this interface can exist stably. Through analysis of the density of states, no interface state is found near the Fermi level. In addition, there are orbital hybridizations between different interfacial atoms, and these orbital hybridizations effectively enhance the bonding of Zn and S atoms, Cd and O atoms on the interface. By analysis of difference density charge and Bader charge, we find that electrons on the interface are largely redistributed and charges transport near the Fermi level which strengthen the adhesion of the interface.