| Autor: |
Ryuji Otsuka, Koji Shimizu, Hitoshi Wakabayashi, Satoshi Watanabe |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Applied Physics Express, Vol 17, Iss 11, p 115501 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
1882-0786 |
| DOI: |
10.35848/1882-0786/ad8b0c |
| Popis: |
Transition metal dichalcogenides are promising materials for high-performance electronics, whereas the impact of defects on their electronic properties remains elusive. Here, we employ neural network potentials (NNPs) constructed from density functional theory (DFT) data to investigate defect-laden WS _2 thin films. Molecular dynamics simulations reveal that at low defect concentrations (S/W ratio of 1.9), single sulfur vacancies are predominant. Conversely, at high defect concentrations (S/W ratio of 1.7), complex defects with short lifetimes appear. Additionally, DFT results indicate that the band gap persists at S/W = 1.9 but disappears at 1.7, aligning with observed device degradation at high defect concentrations. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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