Journal
CHEMPHYSCHEM
Volume 20, Issue 21, Pages 2754-2758Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201900532
Keywords
conical intersection; excited-state dynamics; graphene nanomaterials; optical properties; TD-DFT
Funding
- Research Grants Council of the Hong Kong SAR [11305618]
- Innovation Committee of Shenzhen Municipality [JCYJ20170818104105891]
- National Natural Science Foundation of China [21703190]
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Chemical groups are known to tune the luminescent efficiencies of graphene-related nanomaterials, but some species, including the epoxide group (-COC-), are suspected to act as emission-quenching sites. Herein, by performing nonadiabatic excited-state dynamics simulations, we reveal a fast (within 300 fs) nonradiative excited-state decay of a graphene epoxide nanostructure from the lowest excited singlet (S-1) state to the ground (S-0) state via a conical intersection (CI), at which the energy difference between the S-1 and S-0 states is approximately zero. This CI is induced after breaking one C-O bond at the -COC- moiety during excited-state structural relaxation. This study ascertains the role of epoxide groups in inducing the nonradiative recombination of the excited electron-hole, providing important insights into the CI-promoted nonradiative de-excitations and the luminescence tuning of relevant materials. In addition, it shows the feasibility of utilizing nonadiabatic excited-state dynamics simulations to investigate the photophysical processes of the excited states of graphene nanomaterials.
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