Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study
| العنوان: | Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study |
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| المؤلفون: | Hongxia Wang, Yongcheng Wang, Xin Wen, Jingxiang Zhao, Yue-jie Liu, Shansheng Yu |
| المصدر: | New Journal of Chemistry. 43:5766-5772 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 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 |
| الوصف: | 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. |
| تدمد: | 1369-9261 1144-0546 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::c700d98aefabc6b2e64115b085172036Test https://doi.org/10.1039/c9nj00466aTest |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........c700d98aefabc6b2e64115b085172036 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13699261 11440546 |
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