Nonradiative Excited-State Decay via Conical Intersection in Graphene Nanostructures

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

8 Scopus Citations
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Original languageEnglish
Pages (from-to)2754–2758
Journal / PublicationChemPhysChem
Issue number21
Online published6 Sept 2019
Publication statusPublished - 5 Nov 2019


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 (S1) state to the ground (S0) state via a conical intersection (CI), at which the energy difference between the S1 and S0 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.

Research Area(s)

  • conical intersection, excited-state dynamics, graphene nanomaterials, optical properties, TD-DFT