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First principles study on 2H-1T' transition in MoS2 with copper.
H H Huang1, Xiaofeng Fan, David J Singh
1Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun 130012, China. xffan@jlu.edu.cn wtzheng@jlu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|October 18, 2018
Summary
Copper adsorption induces a phase transition in molybdenum disulfide (MoS2), shifting it from a semiconducting to a metallic state. This discovery offers a new pathway for tuning MoS2 electronic properties.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Surface Science
Background:
- Molybdenum disulfide (MoS2) exhibits structure-dependent electronic properties, offering potential for modulation.
- Understanding phase transitions in 2D materials is crucial for advanced electronic applications.
Purpose of the Study:
- To investigate the effect of copper (Cu) adsorption on the structural and electronic properties of MoS2.
- To explore the mechanism of phase transition induced by metal adatoms.
Main Methods:
- First-principles calculations were employed to simulate Cu adsorption on MoS2 surfaces.
- Energetics and charge transfer were analyzed for different MoS2 phases (2H and 1T').
Main Results:
- Copper adsorption induces a phase transition from semiconducting 2H-MoS2 to metallic 1T'-MoS2.
- Cu adsorption results in n-type doping of 1T'-MoS2 via charge transfer, unlike in the 2H phase.
- Cu is more effective than other tested adatoms (Ag, Au, Ni, Pt, Pd) in inducing the 2H to 1T' transition.
Conclusions:
- Copper adsorption stabilizes the metallic 1T' phase of MoS2 and reduces the transition energy barrier.
- The higher electronegativity of Cu influences its interaction and doping behavior compared to alkali metals.
- The atomic mechanism involves the gliding of sulfur atoms, facilitating the structural transition.