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The first-principles study on Mo-doped monolayer ReS2.
He Li1, Ying Wang2, Guili Liu1
1School of Architecture and Civil Engineering, Shenyang University of Technology, No.111 Shenliao Westroad Economic and Technological Development District, 110870, Shenyang, Liaoning, People's Republic of China.
Journal of Molecular Modeling
|March 19, 2022
Summary
Molybdenum doping in rhenium disulfide (ReS2) monolayer reduces structural stability and band gap. This doping enhances electron-losing ability and shifts reflectivity peaks, impacting optical properties.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Monolayer rhenium disulfide (ReS2) is a 2D material with unique electronic and optical properties.
- Doping is a common strategy to tune the properties of 2D materials.
Purpose of the Study:
- To investigate the effects of Molybdenum (Mo) doping on the electronic structure and optical properties of monolayer ReS2.
- To analyze the impact of varying Mo doping concentrations on system stability, band structure, and reflectivity.
Main Methods:
- First-principles calculations were employed to model and analyze the Mo-doped ReS2 system.
- Calculations included structural stability, bond length, charge density, band structure, density of states, photoabsorption, and reflectivity.
Main Results:
- Mo doping decreases the structural stability of monolayer ReS2, with stability decreasing as doping concentration increases.
- The band gap of ReS2 continuously decreases to 0 with increasing Mo doping concentration.
- Doping enhances the electron-losing ability of atoms at doping sites, evidenced by increasing average charge population.
Conclusions:
- Molybdenum doping significantly alters the electronic and optical properties of monolayer ReS2.
- The observed changes suggest potential applications for tailored optoelectronic devices.
- Further research could explore other dopants and their effects on ReS2 properties.
