Electronic structure and excited-state analysis of covalently bridged diphenylhexatriene dimers: a route to design intramolecular singlet fission
Abstract
, 2499-2510, showed comparatively higher triplet energies of approximately 1.5 eV as compared to oligoacenes for their appropriate inclusion in solar cell devices. This work reports the low-lying singlet and triplet excited states of six DPH dimers covalently linked by a phenylene bridge calculated within the Pariser-Parr-Pople (PPP) model Hamiltonian using the density matrix renormalization group (DMRG) technique and compared with time-dependent density functional theory (TD-DFT) results. The excited-state energy calculations and non-covalent interaction analysis of covalently linked DPH dimers strongly support the experimental observations, highlighting their potential as excellent iSF materials.
Fields of Study & Subjects
Photochemistry and Electron Transfer Studies
Luminescence and Fluorescent Materials
Organic Light-Emitting Diodes Research
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 7
- Pages
- 4611–4625
- Publication date
- 1 January 2026
- Language
- EN