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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.24486 |
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| _version_ | 1866912982280175616 |
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| author | Karbasizadeh, Siavash Yang, Wooin Ko, Wonhee Zhou, Haidong Li, An-Ping Berlijn, Tom Mu, Sai |
| author_facet | Karbasizadeh, Siavash Yang, Wooin Ko, Wonhee Zhou, Haidong Li, An-Ping Berlijn, Tom Mu, Sai |
| contents | We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic quantum phases such as the Kondo effect and topological superconductivity. Motivated by recent defect manipulation in 4$H_b$-TaS$_2$ via STM, we address their microscopic nature and impact on interlayer charge transfer. To this end, we systematically analyze over 90 defects using large-scale density functional theory (DFT) calculations. Our extensive dataset, compiled from STM simulations, defect formation energies, work functions, and charge transfer, establishes a foundational resource for future theoretical and experimental studies on defect engineering in 4$H_b$-TaS$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_24486 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Revealing Charge Transfer in Defect-Engineered 4H$_\mathrm{b}$-TaS$_2$ Karbasizadeh, Siavash Yang, Wooin Ko, Wonhee Zhou, Haidong Li, An-Ping Berlijn, Tom Mu, Sai Materials Science We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic quantum phases such as the Kondo effect and topological superconductivity. Motivated by recent defect manipulation in 4$H_b$-TaS$_2$ via STM, we address their microscopic nature and impact on interlayer charge transfer. To this end, we systematically analyze over 90 defects using large-scale density functional theory (DFT) calculations. Our extensive dataset, compiled from STM simulations, defect formation energies, work functions, and charge transfer, establishes a foundational resource for future theoretical and experimental studies on defect engineering in 4$H_b$-TaS$_2$. |
| title | Revealing Charge Transfer in Defect-Engineered 4H$_\mathrm{b}$-TaS$_2$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.24486 |