Out-of-plane displacement of quantum color centers in monolayer h-BN
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arXiv
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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866913727649939456 |
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| author | Tang, Zhao Jia, Fanhao Kim-Reyes, Greis J. Wu, Yabei Chelikowsky, James R. Zhang, Peihong |
| author_facet | Tang, Zhao Jia, Fanhao Kim-Reyes, Greis J. Wu, Yabei Chelikowsky, James R. Zhang, Peihong |
| contents | Color centers exhibiting deep-level states within the wide bandgap h-BN monolayer possess substantial potential for quantum applications. Uncovering precise geometric characteristics at the atomic scale is crucial for understanding defect performance. In this study, first-principles calculations were performed on the most extensively investigated CBVN and NBVN color centers in h-BN, focusing on the out-of-plane displacement and their specific impacts on electronic, vibrational, and emission properties. We demonstrate the competition between the σ*-like antibonding state and the π-like bonding state, which determines the out-of-plane displacement. The overall effect of vibronic coupling on geometry is elucidated using a pseudo Jahn-Teller model. Local vibrational analysis reveals a series of distinct quasi-local phonon modes that could serve as fingerprints for experimental identification of specific point defects. The critical effects of out-of-plane displacement during the quantum emission process are carefully elucidated to answer the distinct observations in experiments, and these revelations are universal in quantum point defects in other layered materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_06931 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Out-of-plane displacement of quantum color centers in monolayer h-BN Tang, Zhao Jia, Fanhao Kim-Reyes, Greis J. Wu, Yabei Chelikowsky, James R. Zhang, Peihong Mesoscale and Nanoscale Physics Materials Science Color centers exhibiting deep-level states within the wide bandgap h-BN monolayer possess substantial potential for quantum applications. Uncovering precise geometric characteristics at the atomic scale is crucial for understanding defect performance. In this study, first-principles calculations were performed on the most extensively investigated CBVN and NBVN color centers in h-BN, focusing on the out-of-plane displacement and their specific impacts on electronic, vibrational, and emission properties. We demonstrate the competition between the σ*-like antibonding state and the π-like bonding state, which determines the out-of-plane displacement. The overall effect of vibronic coupling on geometry is elucidated using a pseudo Jahn-Teller model. Local vibrational analysis reveals a series of distinct quasi-local phonon modes that could serve as fingerprints for experimental identification of specific point defects. The critical effects of out-of-plane displacement during the quantum emission process are carefully elucidated to answer the distinct observations in experiments, and these revelations are universal in quantum point defects in other layered materials. |
| title | Out-of-plane displacement of quantum color centers in monolayer h-BN |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2503.06931 |