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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.19121 |
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| _version_ | 1866909802510155776 |
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| author | Chen, Weiru Thomas, John C. Xiong, Yihuang Yu, Zhuohang Zhou, Da Kumari, Shalini Dai, Zhongwei Robinson, Joshua A. Terrones, Mauricio Raja, Archana Griffin, Sinéad Weber-Bargioni, Alexander Hautier, Geoffroy |
| author_facet | Chen, Weiru Thomas, John C. Xiong, Yihuang Yu, Zhuohang Zhou, Da Kumari, Shalini Dai, Zhongwei Robinson, Joshua A. Terrones, Mauricio Raja, Archana Griffin, Sinéad Weber-Bargioni, Alexander Hautier, Geoffroy |
| contents | Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS$_{2}$, play a crucial role in various applications ranging from optoelectronics and catalysis to quantum information science (QIS), making their identification and control essential. This study focuses on WS$_{2}$ single vacancy and vacancy pairs. Using first principles computations, we investigate their thermodynamic stabilities and electronic structures. We identify an "on-top" divacancy configuration where two vacancies sit on top of each other to be the only energetically stable complex with a binding energy of 160 meV. We compute a small difference in electronic structure with a shift of the unoccupied state by 140 meV for the divacancy complex and observe electronic state shift during Scanning Tunneling Spectroscopy of a series of vacancy in WS$_2$ providing spectroscopical evidence for the presence of this defect. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_19121 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS$_{2}$ Chen, Weiru Thomas, John C. Xiong, Yihuang Yu, Zhuohang Zhou, Da Kumari, Shalini Dai, Zhongwei Robinson, Joshua A. Terrones, Mauricio Raja, Archana Griffin, Sinéad Weber-Bargioni, Alexander Hautier, Geoffroy Materials Science Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS$_{2}$, play a crucial role in various applications ranging from optoelectronics and catalysis to quantum information science (QIS), making their identification and control essential. This study focuses on WS$_{2}$ single vacancy and vacancy pairs. Using first principles computations, we investigate their thermodynamic stabilities and electronic structures. We identify an "on-top" divacancy configuration where two vacancies sit on top of each other to be the only energetically stable complex with a binding energy of 160 meV. We compute a small difference in electronic structure with a shift of the unoccupied state by 140 meV for the divacancy complex and observe electronic state shift during Scanning Tunneling Spectroscopy of a series of vacancy in WS$_2$ providing spectroscopical evidence for the presence of this defect. |
| title | First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS$_{2}$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.19121 |