Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach

Autor: Sunandan Sarkar, Pandiselvi Durairaj, John D. Protasiewicz, Barry D. Dunietz
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Journal of Photochemistry and Photobiology, Vol 8, Iss , Pp 100089- (2021)
Druh dokumentu: article
ISSN: 2666-4690
DOI: 10.1016/j.jpap.2021.100089
Popis: Design principles of organic fluorescent materials are investigated at the molecular level using a first-principles-based computational approach. The design approach incorporates hetero atoms into a conjugated cyclic skeleton by introducing CP bonds. In particular we report the design of a molecular system of an extended conjugation system that maintains its planarity across the full system, achieving low lying electronic excited states of large oscillator strengths. We also present calculations that confirm the competing process of internal system crossing to be too slow for affecting the actual relaxation following photexcitation.
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