First-principles study on domain boundary of MoS 2 : Origin of band bending

Abstract

Using first-principles calculations based on density functional theory, electronic structure of domain boundary of MoS2 in which same polar edges are faced each other are investigated theoretically. We also find that the up-shift of energy bands at the domain boundaries are caused by charge accumulation. For such change in the energy bands, the defect levels at the domain boundaries play a decisive role.