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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| Format: | Article |
| Language: | English |
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MDPI AG
2024-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/14/3/1205 |
| Summary: | 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. |
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| ISSN: | 2076-3417 |