Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride
Understanding single photon emission from defects in hexagonal boron nitride (h-BN) is an essential yet challenging step towards further utilizing the material as a room-temperature quantum device. Here, we systematically examine potential luminescence candidates in h-BN using the full configuration...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-03-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.7.L012079 |
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| Summary: | Understanding single photon emission from defects in hexagonal boron nitride (h-BN) is an essential yet challenging step towards further utilizing the material as a room-temperature quantum device. Here, we systematically examine potential luminescence candidates in h-BN using the full configuration interaction quantum Monte Carlo approach. With such a high-level treatment of electron correlation, we can finally determine the electronic states of all the defects studied, revealing high-spin ground states for quantum manipulation and correcting previous misunderstandings. Furthermore, by computing the low-lying electronic states and analyzing the corresponding many-body wave functions, we identify two potential sources for the mysterious luminescence band in the visible region, including a doublet-doublet transition. Our calculations shed light on the intricate correlated electronic states of single photon emitters in h-BN, and establish a reliable theoretical foundation for addressing other challenges beyond the electronic structure. |
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| ISSN: | 2643-1564 |