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.
Highlights
The exfoliation of two-dimensional(2D) graphite commonly known as graphene has opened up a world wide research interest in atomically thin materials over the past decade[1]
We have studied the effect of MoS2 monolayer on the electronic properties of TiO2 terminated STO (001)
The fully relaxed atomic structure of the HS is shown in Fig. 1(a), where clear bonding at the interface can be seen between the two subsystems (STO and MoS2 monolayer)
Summary
The exfoliation of two-dimensional(2D) graphite commonly known as graphene has opened up a world wide research interest in atomically thin materials over the past decade[1]. A large number of exciting physical properties has been observed in various oxide HSs based on STO substrates such as charge writing[28], resistance switching[29], quasi-2D electron gas (q-2DEG)[30,31], magnetism[32], giant thermoelectric effect[33] and colossal ionic conductivity[34]. These variety of functionalities offers potential applications in oxide electronics[35], thermoelectric materials and solid oxide fuel cells (SOFCs)[36].
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