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A first-principles study: single-layer TiS2 modified by non-metal doping.
Shu Chen1, Lu Yang2, Jinlin Bao1
1Shenyang University of Technology, Shenyang, 110870, China.
Journal of Molecular Modeling
|December 1, 2022
Summary
Nonmetal doping of titanium disulfide (TiS2) with elements like boron, carbon, nitrogen, oxygen, and phosphorus significantly alters its electronic structure and band gap. This study reveals how doping impacts TiS2 stability and bonding mechanisms.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Monolayer TiS2 is a promising material with tunable electronic properties.
- Understanding the impact of doping is crucial for optimizing its applications.
Purpose of the Study:
- To investigate the effects of substitutional nonmetal doping (B, C, N, O, P) on the electronic structure of monolayer TiS2.
- To analyze the mechanism of band gap modification and system stability upon doping.
Main Methods:
- First-principles calculations were employed to study the electronic structure.
- Analysis included stability, charge transfer, electron cloud overlap population, and formation energy.
- Density of States (DOS) and charge density difference were used to understand bonding.
Main Results:
- Doping confirmed the stability of the TiS2 system with varying Ti-X bond distortions.
- Boron, carbon, and nitrogen doping showed concentration-dependent property changes.
- Oxygen doping led to a gradual band gap expansion with increasing doping rate.
Conclusions:
- Nonmetal doping effectively modifies the electronic structure and band gap of monolayer TiS2.
- The study elucidates the interaction mechanisms and bonding processes between dopants and the TiS2 lattice.
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