Novel electronic properties of 2D MoS2/TiO2 van der Waals heterostructure

Two different exchange-correlation functionals with van der Waals correction are employed to investigate the electronic properties of 2D MoS2/TiO2 heterostructure with a special configuration of Moire pattern. It is found that, for both PBE and HSE06 functional, the new van der Waals heterostructure that consists of monolayer MoS2 and 2D lepidocrocite-type TiO2 exhibits a type-II band alignment between the MoS2 and TiO2 layers, and the electronic structures of monolayer MoS2 and 2D TiO2 are well retained in their respective layers due to a weak interlaminar coupling, which indicates that the new heterostructure may have potential applications in many fields such as photocatalysis, photoelectric devices, solar cells, etc. Furthermore, a novel design scheme based on the new 2D MoS2/TiO2 van der Waals heterostructure is proposed for a solar cell, and the corresponding power conversion efficiency is estimated to be about 8%.