Electronic Structures of Graphene/MoS2 Heterostructure: Effects of Stacking Orientation, Element Substitution, and Interlayer Distance

Dian Putri Hastuti (Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu city, Mie 514-8507, Japan)
Kenji Nawa (Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu city, Mie 514-8507, Japan Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan)
Kohji Nakamura (Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu city, Mie 514-8507, Japan)

Indonesian Journal of Chemistry
Vol 23, No 1 (2023)

Effects of stacking orientation, element substitution, and interlayer distance on electronic structures of graphene/MoS2 heterostructures were investigated using first-principles calculations. The results predicted that the stacking orientation does not take a crucial role in changing the electronic structures in contrast to element substitution, which converts the system from semiconductor to metallic. A bandgap opening originating in a Dirac band of graphene is found to be governed by the interface distance between graphene and MoS2 layers.