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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2412.17457 |
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| _version_ | 1866918042463633408 |
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| author | Chacon, Ignacio Echeverri, Andrea Cardenas, Carlos Munoz, Francisco |
| author_facet | Chacon, Ignacio Echeverri, Andrea Cardenas, Carlos Munoz, Francisco |
| contents | Substitutional carbon defects in hexagonal boron nitride (hBN) are prominent single photon emitters (SPEs), and their potential for spin activity ($S\geq1$) is particularly intriguing. While studies have largely focused on intra-layer defects, we employ density functional theory (DFT) to investigate inter-layer dimers of identical carbon species (C$_X$C$_X$). We demonstrate that these C$_X$C$_X$ pairs can exhibit a stable triplet spin state at room temperature when closely spaced (e.g., within 3.5-7.1 Å) across hBN layers. As their separation increases beyond this range (e.g., $>7$ Å), they transition into weakly interacting $S=1/2$ pairs, characterized by singlet-triplet degeneracy. This regime is predicted to result in a very small zero-field splitting for the triplet manifold, offering a potential explanation for certain optically detected magnetic resonance (ODMR) signals. The zero-phonon line (ZPL) energy of these inter-layer C$_X$C$_X$ pairs is found to be practically monochromatic and within the visible range. Furthermore, we identify specific C$_B$C$_B$ inter-layer configurations exhibiting atypical low-energy phonon replicas due to out-of-plane vibrational coupling, a finding that may clarify the vibronic structure of other hBN emitters, such as the 'yellow emitters'. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_17457 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Optical Properties and Spin States of Inter-layer Carbon Defect Pairs in Hexagonal Boron Nitride: A First-Principles Study Chacon, Ignacio Echeverri, Andrea Cardenas, Carlos Munoz, Francisco Materials Science Mesoscale and Nanoscale Physics Quantum Physics Substitutional carbon defects in hexagonal boron nitride (hBN) are prominent single photon emitters (SPEs), and their potential for spin activity ($S\geq1$) is particularly intriguing. While studies have largely focused on intra-layer defects, we employ density functional theory (DFT) to investigate inter-layer dimers of identical carbon species (C$_X$C$_X$). We demonstrate that these C$_X$C$_X$ pairs can exhibit a stable triplet spin state at room temperature when closely spaced (e.g., within 3.5-7.1 Å) across hBN layers. As their separation increases beyond this range (e.g., $>7$ Å), they transition into weakly interacting $S=1/2$ pairs, characterized by singlet-triplet degeneracy. This regime is predicted to result in a very small zero-field splitting for the triplet manifold, offering a potential explanation for certain optically detected magnetic resonance (ODMR) signals. The zero-phonon line (ZPL) energy of these inter-layer C$_X$C$_X$ pairs is found to be practically monochromatic and within the visible range. Furthermore, we identify specific C$_B$C$_B$ inter-layer configurations exhibiting atypical low-energy phonon replicas due to out-of-plane vibrational coupling, a finding that may clarify the vibronic structure of other hBN emitters, such as the 'yellow emitters'. |
| title | Optical Properties and Spin States of Inter-layer Carbon Defect Pairs in Hexagonal Boron Nitride: A First-Principles Study |
| topic | Materials Science Mesoscale and Nanoscale Physics Quantum Physics |
| url | https://arxiv.org/abs/2412.17457 |