Correlated electronic structures of group-V transition metal dichalcogenide monolayers from hybrid density-functional calculations
| Autor: | Qing-Yuan Chen, Chao Cao, Markus Kindermann, Pengru Huang, Yao He, Hridis K. Pal |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Condensed matter physics business.industry 02 engineering and technology Electron 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Transition metal dichalcogenide monolayers Semiconductor Transition metal 0103 physical sciences Monolayer General Materials Science Density functional theory Direct and indirect band gaps Electrical and Electronic Engineering 010306 general physics 0210 nano-technology Spin (physics) business |
| Zdroj: | Superlattices and Microstructures. 100:997-1005 |
| ISSN: | 0749-6036 |
| DOI: | 10.1016/j.spmi.2016.10.063 |
| Popis: | We propose that a half semiconducting state can exist in trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers of d 1 configuration. In that state both electrons and holes are spin polarized and share the same spin channel. At the level of hybrid density functional theory, our results show in particular that VS 2 monolayers are half semiconductors with a direct band gap. Moreover, we find that the conduction electron spin orientation of VS 2 switches under moderate strain. Our analysis of trigonal-prismatic group-V MX 2 (M = V, Nb, Ta; X = S, Se, Te) monolayers reveals a broad diversity of electronic states that can be understood qualitatively in terms of localization of d electrons. |
| Databáze: | OpenAIRE |
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