First-principle study of hydrogenation on monolayer MoS2
Source abstract
Abstract
The structural and electronic properties of hydrogenation on 1H-MoS2 and 1T-MoS2 have been systematically explored by using density functional theory (DFT) calculations. Our calculated results indicate an energetically favorable chemical interaction between H and MoS2 monolayer for H adsorption when increasing concentration of H atoms. For 1H-MoS2, single H atom adsorption creates midgap approaching the fermi level which increases the n-type carrier concentration effectively. As a consequence, its electrical conductivity is expected to increase significantly. For 1T-MoS2, H atoms adsorption can lead to the opening of a direct gap of 0.13eV compared to the metallic pristine 1T-MoS2.
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Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Graphene research and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Beijing University of Posts and Telecommunications 1 State Key Laboratory of Information Photonics and Optical Communications, , Beijing 100876, China
Beijing University of Posts and Telecommunications 2 School of science, , Beijing 100876, China
Beijing University of Posts and Telecommunications 3 School of Ethnic Minority Education, , Beijing 102209, China
Beijing Computational Science Research Center 4 , Beijing 100094, China
Funding
the Fund of State Key Laboratory of Information Photonics and Optical Communications · the Open Program of Stake Key Laboratory of Functional Materials for Informatics
References (31)
Show source-provided references
1. Graphene: the new two - dimensional nanomaterial10.1002/anie.200901678 ↗
2. Graphane: A two-dimensional hydrocarbon10.1103/PhysRevB.75.153401 ↗
3. Fabrication of a freestanding boron nitride single layer and its defect assignments10.1103/PhysRevLett.102.195505 ↗
4. Stretching and breaking of ultrathin MoS210.1021/nn203879f ↗
5. Photoluminescence from chemically exfoliated MoS210.1021/nl201874w ↗
6. Valley-selective circular dichroism of monolayer molybdenum disulphide10.1038/ncomms1882 ↗
7. Control of valley polarization in monolayer MoS2 by optical helicity10.1038/nnano.2012.96 ↗
8. Single-layer MoS2 transistors10.1038/nnano.2010.279 ↗
9. Frictional characteristics of atomically thin sheets10.1126/science.1184167 ↗
10. Photoluminescence from chemically exfoliated MoS210.1021/nl201874w ↗
11. Real-space imaging of single-layer MoS 2 by scanning tunneling microscopy10.1103/PhysRevB.44.3490 ↗
12. Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution10.1038/nmat3700 ↗
13. Enhanced hydrogen evolution catalysis from chemically exfoliated metallic MoS2 nanosheets10.1021/ja404523s ↗
14. ACS Nano · 2012 · 6 · 731110.1021/nn302422x ↗
15. Photoluminescence from chemically exfoliated MoS210.1021/nl201874w ↗
16. Density functional theory studies of the interaction of H, S, Ni-H, and Ni-S complexes with the MoS2 basal plane10.1021/jp035824s ↗
17. Inelastic neutron scattering spectroscopy of Hydrogen adsorbed on powdered - MoS2, MoS2 - Alumina and Nickel - promoted MOS210.1002/bscb.19911001123 ↗
18. Constructing metallic nanoroad on MoS2 monolayer via hydrogenation10.1039/C3NR05218D ↗
19. Functionalization of monolayer MoS 2 by substitutional doping: a first-principles study10.1016/j.physleta.2013.03.034 ↗
20. Stability and electronic properties of hydrogenated MoS2 monolayer: A first-principles study
21. Functionalization of single-layer MoS2 honeycomb structures10.1021/jp2000442 ↗
22. Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping10.1103/PhysRevLett.109.035503 ↗
23. Mechanical and electronic properties of MoS2 nanoribbons and their defects10.1021/jp1115146 ↗
24. Colossal reversible volume changes in lithium alloys10.1149/1.1388178 ↗
25. Structures and phase transition of a MoS2 monolayer10.1021/jp4076355 ↗
26. Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains10.1021/nn301320r ↗
27. First principles study of structural, vibrational and electronic properties of graphene-like MX 2 (M= Mo, Nb, W, Ta; X= S, Se, Te) monolayers10.1016/j.physb.2011.03.044 ↗
28. Atomically thin MoS 2: a new direct-gap semiconductor10.1103/PhysRevLett.105.136805 ↗
29. Emerging photoluminescence in monolayer MoS210.1021/nl903868w ↗
30. Functionalization of single-layer MoS2 honeycomb structures10.1021/jp2000442 ↗
31. Ab initio characterization of layered MoS 2 as anode for sodium-ion batteries10.1016/j.jpowsour.2014.06.049 ↗