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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Molybdenum disulfide (MoS₂) monolayer heterostructures (HSs) show promise for electronic and optoelectronic devices.
• Understanding interfacial properties is crucial for designing novel 2D material-based devices.

Purpose of the Study:

• To theoretically investigate the electronic band alignment and interfacial characteristics of MoS₂ monolayer on insulating SrTiO₃ (001) with TiO₂ termination.
• To explore the potential of MoS₂/SrTiO₃ heterostructures for advanced applications.

Main Methods:

• First-principles calculations were employed to model the MoS₂/SrTiO₃ (001) interface.
• Band alignment, electronic band structure, and adsorption properties were analyzed.
• Charge density calculations were performed to confirm interfacial bonding.

Main Results:

• The MoS₂/TiO₂ interface exhibits a significant band gap of 0.85 eV.
• MoS₂ monolayer confined within the SrTiO₃ cubic environment displays an indirect band gap of 0.67 eV.
• Chemisorption of MoS₂ on the TiO₂-terminated SrTiO₃ surface was confirmed via charge density analysis, indicating covalent bonding.

Conclusions:

• The interfacial termination significantly influences the electronic properties of MoS₂/SrTiO₃ heterostructures.
• The observed electronic band profile and chemisorption suggest potential for developing advanced semiconducting, thermoelectric, and optoelectronic devices.
• This study provides a theoretical foundation for fabricating novel 2D material heterostructures.