Interfacial Coupling Effect on Electron Transport in MoS 2 /SrTiO 3 Heterostructure: An Ab-initio Study

Amreen Bano, N. K. Gaur

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8 Scopus citations


A variety of theoretical and experimental works have reported several potential applications of MoS 2 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, MoS 2 monolayer deposited over insulating SrTiO 3 (001) to study the band alignment at TiO 2 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 MoS 2 monolayer when confined in a cubic environment of SrTiO 3 (STO). Adsorption analysis showed the chemisorption of MoS 2 on the surface of STO substrate with TiO 2 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.

Original languageEnglish
Article number714
JournalScientific Reports
Issue number1
StatePublished - 1 Dec 2018
Externally publishedYes

Bibliographical note

Funding Information:
Competing Interests: Financial support has been provided to the author A.B. by Maulana Azad National Fellowship (MANF), ID-48759 of University Grants Commission (UGC), Delhi.

Funding Information:
All the calculations were performed at Kanad cluster, a High Performance Computing Facility provided by Indian Institute of Science Education and Research (IISER), Bhopal. We highly acknowledge Dr. Tulika Maitra from Indian Institute of Technology (IIT), Roorkee for the fruitful discussion and suggestions. One of the author A.B. is thankful to University Grants Commission (UGC), Delhi for the award of Maulana Azad National Fellowship (MANF).

Publisher Copyright:
© 2018 The Author(s).


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