Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study
Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional theory are employed for a comprehensive characte...
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MDPI AG
2024-01-01
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| Online Access: | https://www.mdpi.com/2076-3417/14/3/1205 |
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| author | Andrey A. Kistanov |
| author_facet | Andrey A. Kistanov |
| author_sort | Andrey A. Kistanov |
| collection | DOAJ |
| description | Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional theory are employed for a comprehensive characterization of typical point defects in the T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers. Specifically, Se and V monovacancy defects are studied. The formation of monovacancies in T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers are found to be less favorable than in other common transition-metal dichalcogenides. Meanwhile, Se and V monovacancy defects tune the electronic structure of the T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers significantly. The scanning tunneling microscopy simulated images obtained could facilitate the detection of monovacancies in T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers in experiments. |
| first_indexed | 2024-03-08T04:00:14Z |
| format | Article |
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| language | English |
| last_indexed | 2024-03-08T04:00:14Z |
| publishDate | 2024-01-01 |
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| spelling | doaj.art-1804fa58ccde4d06a66881ad18dc8a492024-02-09T15:08:13ZengMDPI AGApplied Sciences2076-34172024-01-01143120510.3390/app14031205Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT StudyAndrey A. Kistanov0Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 450001 Ufa, RussiaDefects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional theory are employed for a comprehensive characterization of typical point defects in the T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers. Specifically, Se and V monovacancy defects are studied. The formation of monovacancies in T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers are found to be less favorable than in other common transition-metal dichalcogenides. Meanwhile, Se and V monovacancy defects tune the electronic structure of the T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers significantly. The scanning tunneling microscopy simulated images obtained could facilitate the detection of monovacancies in T–VSe<sub>2</sub> and H–VSe<sub>2</sub> monolayers in experiments.https://www.mdpi.com/2076-3417/14/3/1205DFTelectronic propertiesSTMmonovacancymigration barrier |
| spellingShingle | Andrey A. Kistanov Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study Applied Sciences DFT electronic properties STM monovacancy migration barrier |
| title | Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study |
| title_full | Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study |
| title_fullStr | Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study |
| title_full_unstemmed | Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study |
| title_short | Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study |
| title_sort | characterization of monovacancy defects in vanadium diselenide monolayer a dft study |
| topic | DFT electronic properties STM monovacancy migration barrier |
| url | https://www.mdpi.com/2076-3417/14/3/1205 |
| work_keys_str_mv | AT andreyakistanov characterizationofmonovacancydefectsinvanadiumdiselenidemonolayeradftstudy |