Computational Design of B,N‐Substituted Graphene Ribbons Exhibiting S <sub>1</sub> and T <sub>1</sub> States with Near‐Degeneracy and High Oscillator Strengths
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 S<sub>1</sub>-T<sub>1</sub> energy gaps. The oscillator strength of the S<sub>0</sub>-S<sub>1</sub> 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 S<sub>1</sub> state.
Authors
- Wolfgang Domcke (ORCID: https://orcid.org/0000-0001-6523-1246)
- Andrzej L. Sobolewski (ORCID: https://orcid.org/0000-0001-5718-489X)
- Magdalena W. Duszka (ORCID: https://orcid.org/0009-0008-0348-2697)
Institutions
- Institute of Psychology (PL)
- Technical University of Munich (DE)
- Polish Academy of Sciences (PL)
Publication Details
- Journal
- ChemPhysChem
- Published
- 2025-09-09
- DOI
- https://doi.org/10.1002/cphc.202500212
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Infrastruktura PL-Grid
- Academic Computer Centre Cyfronet, AGH University of Science and Technology