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First principles study of the electronic properties and Schottky barrier in vertically stacked graphene on the Janus MoSeS under electric field

Journal: Computational Materials Science
Author:  Khang D. Pham
Link: https://www.sciencedirect.com/science/article/pii/S0927025618304452

In this paper, we design novel ultra-thin graphene/MoSeS and graphene/MoSSe heterostructures and investigate systematically their structural and electronic properties as well as the effect due to perpendicularly applied electric field on the heterostructure. Our results show that the electronic properties of both the graphene (Gr) and Janus MoSeS monolayer are well kept in the Gr/MoSeS and Gr/MoSSe heterostructures due to weak interaction between them. The interlayer distance between the Gr and Janus MoSeS monolayer is derived to be 3.34 Å, whereas the binding energy in the heterostructure is found to be  meV per carbon atom, indicating the weak interactions between the Gr and Janus MoSeS layers. We find that in both Gr/MoSeS and Gr/MoSSe heterostructures, the Gr becomes a semiconductor with a tiny band gap of about 3 meV, forming between the and  bands at the high symmetry K point. The appearance of the fundamental band gap in the Gr makes it suitable for application in electronics and optoelectronics like as field effect transistors. Furthermore, the Gr/MoSeS heterostructure forms an n-type Schottky contact with the Schottky barrier height of 0.53 eV at the equilibrium state. Our results also indicate that the electric field applied perpendicularly to the heterostructure could control not only the Schottky barrier height, but also the Schottky contact type from the n-type to p-type. Based on these extraordinary electronic properties of ultra-thin Gr/MoSeS heterostructures, which are expected to be with applications in nanoelectronic and optoelectronic devices in the future experiments.