Work

Computational Design of B,N‐Substituted Graphene Ribbons Exhibiting S 1 and T 1 States with Near‐Degeneracy and High Oscillator Strengths

Year: 2025

Type: article

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 S 1 –T 1 energy gaps. The oscillator strength of the S 0 –S 1 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 1 state.

Source: ChemPhysChem

DOI: 10.1002/cphc.202500212

Authors: Magdalena W. Duszka, Wolfgang Domcke, Andrzej L. Sobolewski

Institutions: Institute of Physics, Polish Academy of Sciences, Technical University of Munich

Language: English

Topic: Graphene research and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

Funders: Narodowe Centrum Nauki, Infrastruktura PL-Grid, Academic Computer Centre Cyfronet, AGH University of Science and Technology

Award: G4343701141