Details

Autor(en) / Beteiligte

• Kathiravan, Arunkumar
• Kumar, Madhu Deepan
• Nagalakshmi Gayathri, M.
• Noel Joseph, J.
• Jaccob, Madhavan

Titel

Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory

Ist Teil von

• Journal of molecular modeling, 2023-03, Vol.29 (3), p.79-79, Article 79

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Background In the present work, DFT and time-dependent DFT calculations were performed to investigate the role of anchoring groups on the photophysical properties and reveal structure-property correlations of triphenylamine (TPA) derivatives. The selected anchoring groups are tetrazole, acrylamide, hydantoin, and rhodanine. Results Our results show that the different anchoring groups employed alter the planarity, intramolecular charge transfer properties, and HOMO-LUMO gap and hence influence the optoelectronic properties of the dyes. Although all molecules fulfill the basic requirements with suitable energy levels, band gap, absorption, and charge transfer properties, the dye with rhodanine acceptor (TPA4) was the most promising candidate due to its lowest HOMO-LUMO gap, red-shifted highest  λ max  absorption value, better ICT pattern, low total reorganization energy, and good electron injection properties. Overall, it is anticipated that the results of this investigation will point to new avenues for the experimental fabrication of remarkably effective metal-free organic dyes for solar cell applications.