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

• Published in: Scientific reports Vol. 8; no. 1; p. 714
• Main Authors: Bano, Amreen, Gaur, N. K.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 15-01-2018; Nature Portfolio
• Subjects: 119/118; 639/301/1034/1038; 639/301/357/1018; 639/925/357/995; Humanities and Social Sciences; multidisciplinary; Science; Science (multidisciplinary)
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-017-18984-6

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 MoS
2
/TiO
2
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.