تقرير
Photoluminescence and photochemistry of the $V_B^-$ defect in hexagonal boron nitride
| العنوان: | Photoluminescence and photochemistry of the $V_B^-$ defect in hexagonal boron nitride |
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| المؤلفون: | Reimers, Jeffrey R., Shen, Jun, Kianinia, Mehran, Bradac, Carlo, Aharonovich, Igor, Ford, Michael J., Piecuch, Piotr |
| المصدر: | Phys. Rev. B 102, 144105 (2020) |
| سنة النشر: | 2020 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | Extensive photochemical and spectroscopic properties of the $V_B^-$ defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically-detected magnetic resonance is most likely of (1)3E" to (1)3A2' origin. Rapid intersystem crossing from the defect's triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionised formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Two other energetically feasible spectral assignments from amongst the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties. |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.102.144105 |
| URL الوصول: | http://arxiv.org/abs/2006.16474 |
| رقم الأكسشن: | edsarx.2006.16474 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.102.144105 |
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