Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study

Abstract A variety of theoretical and experimental works have reported several potential applications of MoS2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case study, MoS2 monolayer deposited over insulating SrTiO3 (001) to study the band alignment at TiO2 termination. The interfacial characteristics are found to be highly dependent on the interface termination. With an insulating oxide material, a significant band gap (0.85eV) is found in MoS2/TiO2 interface heterostructure (HS). A unique electronic band profile with an indirect band gap (0.67eV) is observed in MoS2 monolayer when confined in a cubic environment of SrTiO3 (STO). Adsorption analysis showed the chemisorption of MoS2 on the surface of STO substrate with TiO2 termination which is justified by the charge density calculations that shows the existence of covalent bonding at the interface. The fabrication of HS of such materials paves the path for developing the unprecedented 2D materials with exciting properties such as semiconducting devices, thermoelectric and optoelectronic applications.