Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

Abstract

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the perfect WZ-CIS (100)/MoS2 (−100) interface, including the atomic structure, bonding energy and electronic properties. After relaxation the atomic positions and the bond lengths change slightly on the interface. The WZ-CIS/MoS2 interface can exist stably with the interface bonding energy about −0.65J/m2. Via analysis density of states, difference charge density and Bader charges we find that the electrons are largely redistributed on the interface, and there are some interface states near the Fermi level, which are mainly caused by In-5s orbital in the WZ-CIS region and S-3p orbital in the MoS2 region. On the interface the orbital hybridizations of different interfacial atoms highly enhance the bonding ability of the atoms. Electron transformation and orbital hybridization together promote the bonding between atoms and increase the adhesion energy of the interface.