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Computational Design of B,N-Substituted Graphene Ribbons Exhibiting S1 and T1 States with Near-Degeneracy and High
Magdalena W Duszka1, Wolfgang Domcke2, Andrzej L Sobolewski1
1Institute of Physics, Polish Academy of Sciences, PL-02-668, Warsaw, Poland.
Abstract:
B,N-substituted graphene ribbons are computationally designed and their spectroscopic properties are systematically explored with wave-function-based electronic structure methods. All B,N-graphene ribbons exhibit exceptionally small S1-T1 energy gaps. The oscillator strength of the S0-S1 transition increases monotonically with the length of the ribbons. Some B,N-graphene ribbons of intermediate length (5-10 rings along the main axis) exhibit a negative singlet-triplet energy gap concurrently with a substantial oscillator strength. The calculated emission energies provide evidence of high rigidity of the ribbons, and therefore, narrow absorption/emission profiles and low radiationless quenching rates of the emissive S1 state.
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