The first-principles study on the graphene/MoS2 heterojunction
Source abstract
Abstract
Graphene’s Dirac point in the band structure and no current switching ratio make it hard to be used in sophisticated logic circuits. The graphene/MoS2 heterojunction, which opens the Dirac point of graphene, can solve this problem. Based on the first-principles, the most stable monolayer graphene and MoS2 were obtained through the convergence test. The accuracy of their models was verified. In addition, lattice matching mechanisms, stacking modes, electronic structures, and optical properties of the designed heterojunction structures were calculated. The graphene/MoS2 heterojunction in a lattice matching way has the lowest relative energy. The band structures of nine heterojunctions were very similar. The maximum bandgap opening of heterojunctions was 14 meV. Compared with MoS2, its absorption intensity in the visible range improved. The dielectric function of the heterojunction was not zero in the infrared range. It indicated that the absorption of infrared light by the heterojunction was stronger than that by the MoS2.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Graphene research and applications · 2D Materials and Applications · Molecular Junctions and Nanostructures
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
College of Material Science and Chemical Engineering, Harbin Engineering University 1 , Harbin 150000, Heilongjiang, China
School of Mechanical Engineering, Xinjiang University 2 , Urumqi 830000, Xinjiang, China
National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology 3 , Harbin 150000, Heilongjiang, China
Funding
The Chinese Marine Low-Speed Diesel Engine Project With Grant · The National Natural Science Foundation of China General Program, Research on Mechanism of Phase Thermal Stability of Fe–Cr–Ni Alloy Surface Expanding
References (35)
Show source-provided references
1. Ultrathin two-dimensional nanomaterials10.1021/acsnano.5b05040 ↗
2. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
3. The structure of suspended graphene sheets10.1038/nature05545 ↗
4. Measurement of the elastic properties and intrinsic strength of monolayer graphene10.1126/science.1157996 ↗
5. Measurement of carrier mobility in silicon nanowires10.1021/nl072646w ↗
6. A graphene-based broadband optical modulator10.1038/nature10067 ↗
7. 100-GHz transistors from wafer-scale epitaxial graphene10.1126/science.1184289 ↗
8. Band gap of strained graphene nanoribbons10.1007/s12274-010-1022-4 ↗
9. Electronic structure and stability of semiconducting graphene nanoribbons10.1021/nl0617033 ↗
10. Energy gaps in graphene nanoribbons10.1103/physrevlett.97.216803 ↗
11. Peculiar width dependence of the electronic property of carbon nanoribbons10.1103/physrevb.73.045432 ↗
12. Emergence of superlattice Dirac points in graphene on hexagonal boron nitride10.1038/nphys2272 ↗
13. Approaching the Dirac point in high-mobility multilayer epitaxial graphene10.1103/physrevlett.101.267601 ↗
14. Creating, moving and merging Dirac points with a Fermi gas in a tunable honeycomb lattice10.1038/nature10871 ↗
15. Merging of Dirac points in a two-dimensional crystal10.1103/physrevb.80.153412 ↗
16. A roadmap for graphene10.1038/nature11458 ↗
17. Chemically modulated band gap in bilayer graphene memory transistors with high on/off ratio10.1021/acsnano.5b03130 ↗
18. Bandgap opening in graphene induced by patterned hydrogen adsorption10.1038/nmat2710 ↗
19. Mechanical properties of freely suspended semiconducting graphene-like layers based on MoS210.1186/1556-276x-7-233 ↗
20. Graphene nano-ribbon electronics10.1016/j.physe.2007.06.020 ↗
21. Chemically derived, ultrasmooth graphene nanoribbon semiconductors10.1126/science.1150878 ↗
22. Reversible hydrogenation and bandgap opening of graphene and graphite surfaces probed by scanning tunneling spectroscopy10.1002/smll.201101908 ↗
23. High-mobility field effect transistors based on transition metal dichalcogenides10.1063/1.1723695 ↗
24. Elastic properties of chemical-vapor-deposited monolayer MoS2, WS2, and their bilayer heterostructures10.1021/nl501793a ↗
25. Atomically thin MoS2: A new direct-gap semiconductor10.1103/physrevlett.105.136805 ↗
26. Emerging photoluminescence in monolayer MoS210.1021/nl903868w ↗
27. Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe210.1038/nnano.2013.277 ↗
28. Direct measurement of the thickness-dependent electronic band structure of MoS2, using angle-resolved photoemission spectroscopy10.1103/physrevlett.111.106801 ↗
29. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides10.1038/nnano.2012.193 ↗
30. Detailed photocurrent spectroscopy of the semiconducting group VIB transition metal dichalcogenides10.1021/j100393a010 ↗
31. Integrated circuits and logic operations based on single-layer MoS210.1021/nn203715c ↗
32. Quantum confined Stark effect in a MoS2 monolayer van der Waals heterostructure10.1021/acs.nanolett.7b04553 ↗
33. Progress, challenges, and opportunities in two-dimensional materials beyond graphene10.1021/nn400280c ↗
34. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
35. Single-layer MoS2 transistors10.1038/nnano.2010.279 ↗