Applied Surface Science, Vol.487, 1403-1408, 2019
Effect of SrO termination on electron transport of MoS2/SrTiO3 heterostructure: A DFT approach
the present density functional theory based study, we have investigated the interfacial electronic properties and adsorption curve along with chemical bonding with interface of MoS2/SrO. Our calculations indicates that the electronic properties are highly interface dependent as the heterostructure (HS) shows metallic behavior in MoS2/SrO interface. The equilibrium interlayer distance d(eq) between MoS2 and SrTiO3 (STO) is found within 2.62 to 2.67. From our adsorption curve analysis, we have found that MoS2 is chemisorbed over STO substrate. Chemical bonds at the interface shows ionic bonding in MoS2/SrO interface. A unique behavior of cubic confined MoS2 monolayer is also observed in our investigation i.e. an indirect band gap of -1.63 eV is found. This behavior may lead to fabricate and investigate Si in the form of hexagonal honeycomb like monolayer which could present a direct band gap. Conclusively we can use the above investigated HS in metallic applications.