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The electronic structure and optical properties of Mn and B, C, N co-doped MoS(2) monolayers
The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS(2)) monolayers have been investigated through first-principles calculations. It is shown that the MoS(2) monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. Howeve...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4194453/ https://www.ncbi.nlm.nih.gov/pubmed/25317103 http://dx.doi.org/10.1186/1556-276X-9-554 |
Sumario: | The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS(2)) monolayers have been investigated through first-principles calculations. It is shown that the MoS(2) monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS(2) is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices. |
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