Edge induced band bending in van der Waals heterojunctions: A first principle study

The dangling bond free nature of two-dimensional (2D) material surface/interface makes van der Waals (vdW) heterostructure attractive for novel electronic and optoelectronic applications. But in practice, edge is unavoidable and could cause band bending at 2D material edge analog to surface/interface band bending in conventional three-dimensional (3D) materials. Here, we report a first principle simulation on edge band bending of free standing MoS2/WS2 vdW heterojunction. Due to the imbalance charges at edge, S terminated edge causes upward band bending while Mo/W terminated induces downward bending in undoped case. The edge band bending is comparable to band gap and could obviously harm electronic and optoelectronic properties. We also investigate the edge band bending of electrostatic doped heterojunction. N doping raises the edge band whereas p doping causes a decline of edge band. Heavy n doping even reverses the downward edge band bending at Mo/W terminated edge. In contrast, heavy p doping doesn’t invert the upward bending to downward. Comparing with former experiments, the expected band gap narrowing introduced by interlayer potential gradient at edge is not observed in our free-standing structures and suggests substrate’s important role in this imbalance charge induced phenomenon.