Group 16 substitution effects on the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers: a relativistic self-interaction corrected real-space TDDFT study
Abstract
single-hole introduction, these materials exhibit characteristic polaron absorptions in the near-infrared region. In the neutral species, absorption in the visible region is seen only for the heaviest Group 16 substitutions. However, upon oxidation all of the oligomers display significant visible light absorption. The systematic modulation of both optical and band gap properties through chalcogen substitution and charge-carrier doping provides a framework for the engineering of organic materials with applications in multiple technological domains.
Fields of Study & Subjects
Organic Electronics and Photovoltaics
Organic and Molecular Conductors Research
Conducting polymers and applications
Publication details
- Journal / source
- Dalton Transactions
- Volume
- 55
- Issue
- 10
- Pages
- 4327–4336
- Publication date
- 1 January 2026
- Language
- EN