| Autor: |
Reimers, JR, Shen, J, Kianinia, M, Bradac, C, Aharonovich, I, Ford, MJ, Piecuch, P |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
|
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
