Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study
| Autor: | Hongxia Wang, Yongcheng Wang, Xin Wen, Jingxiang Zhao, Yue-jie Liu, Shansheng Yu |
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| Rok vydání: | 2019 |
| Předmět: |
Dopant
Band gap Chemistry Doping 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis 0104 chemical sciences Nonmetal Chemical physics Monolayer Materials Chemistry Molecule Density functional theory 0210 nano-technology Nanosheet |
| Zdroj: | New Journal of Chemistry. 43:5766-5772 |
| ISSN: | 1369-9261 1144-0546 |
| Popis: | Introducing heteroatoms into two-dimensional nanosheets was revealed to be a quite promising strategy to tune their electronic and magnetic properties as well as chemical reactivity, thus greatly widening their application fields. Herein, by means of density functional theory (DFT) computations, we have systematically investigated the electronic and magnetic properties as well as chemical reactivity of MoS2 nanosheets doped with several common nonmetal dopants (B, C, N, O, and P). Our results revealed that these nonmetal atoms can be strongly captured by the S vacancy of the MoS2 nanosheet, ensuring their high stability. Compared with the pristine MoS2 nanosheet, these doped MoS2 systems exhibit decreased band gaps due to the introduction of impurity levels. In particular, the adsorption of gas molecules on the MoS2 monolayer can be enhanced to different degrees after nonmetal doping, suggesting great potential for developing gas sensors or catalysts. Thus, by carefully choosing the nonmetal atoms, the inert basal plane of a MoS2 nanosheet can be effectively activated for various applications. |
| Databáze: | OpenAIRE |
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