Abstract
In this paper, we study the structural and electronic properties of graphene adsorbed on MoS2 monolayer (G/MoS2) with different stacking configurations using dispersion-corrected density functional theory. Our calculations show that the interaction between graphene and MoS2 monolayer is a weak van der Waals interaction in all four stacking configurations with the binding energy per carbon atom of −30 meV. In the presence of MoS2 monolayer, the linear bands on the Dirac cone of graphene at the interfaces are slightly split. A band gap about 3 meV opens in G/MoS2 interfaces due to the breaking of sublattice symmetry by the intrinsic interface dipole, and it could be effectively modulated by the stacking configurations. Furthermore, we found that an n-type Schottky contact is formed at the G/MoS2 interface in all four stacking configurations with a small Schottky barrier about 0.49 eV. The appearance of the non-zero band gap in graphene has opened up new possibilities for its application in electronic devices such as graphene field-effect transistors.
Highlights
The graphene/substrate (G/substrate) interfaces have been studied by both theoretical and experimental research groups, using G/h-BN,20–22 G/ZnO,23,24 G/P25–27 graphene adsorbed on MoS2 monolayer (G/MoS2) (Refs. 28 and 29) or G/MnO surfaces.30 These graphenebased van der Waals heterostructures show some novel properties for creating individual components in electronic devices.31 The G/MoS2 interfaces have successfully been synthesized experimentally, and they become potential candidate for applications in electronic, photovoltaic and memory devices.32–34 We have recently studied the electronic and magnetic properties of graphene nanoribbon placed on semiconductor substrate systems using density functional theory (DFT).35–38 the detailed computational studies of electronic properties of G/MoS2 interface in comparison with experimental results is still unclear and should be further studied
We study the structural and electronic properties of graphene adsorbed on MoS2 monolayer (G/MoS2) with different stacking configurations using dispersion-corrected density functional theory
We found that an n-type Schottky contact is formed at the G/MoS2 interface in all four stacking configurations with a small Schottky barrier about 0.49 eV
Summary
The graphene/substrate (G/substrate) interfaces have been studied by both theoretical and experimental research groups, using G/h-BN, G/ZnO, G/P25–27 G/MoS2 (Refs. 28 and 29) or G/MnO surfaces. These graphenebased van der Waals (vdW) heterostructures show some novel properties for creating individual components in electronic devices. The G/MoS2 interfaces have successfully been synthesized experimentally, and they become potential candidate for applications in electronic, photovoltaic and memory devices. We have recently studied the electronic and magnetic properties of graphene nanoribbon placed on semiconductor substrate systems using density functional theory (DFT). the detailed computational studies of electronic properties of G/MoS2 interface in comparison with experimental results is still unclear and should be further studied. The graphene/substrate (G/substrate) interfaces have been studied by both theoretical and experimental research groups, using G/h-BN, G/ZnO, G/P25–27 G/MoS2 These graphenebased van der Waals (vdW) heterostructures show some novel properties for creating individual components in electronic devices.. The G/MoS2 interfaces have successfully been synthesized experimentally, and they become potential candidate for applications in electronic, photovoltaic and memory devices.. In this work, we investigate the electronic properties of interaction between graphene and MoS2 monolayer, i.e., G/MoS2 interface using first-principles calculations with vdW corrections. We believe that our results may provide some potential ways for applications in vdW based field effect transistors (FETs)
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