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

dc.contributor.author	Sarkar, Sunandan
dc.contributor.author	Durairaj, Pandiselvi
dc.contributor.author	Protasiewicz, John D.
dc.contributor.author	Dunietz, Barry D.
dc.date.accessioned	2026-08-25T11:20:27Z
dc.date.available	2026-08-25T11:20:27Z
dc.date.issued	2021-11-20
dc.description.abstract	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[dbnd]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. © 2021 The Author(s)
dc.identifier.issn	2666-4690
dc.identifier.uri	https://doi.org/10.1016/j.jpap.2021.100089
dc.identifier.uri	http://nitt.ndl.gov.in/handle/123456789/247
dc.language.iso	en
dc.publisher	Elsevier B.V.
dc.relation.ispartofseries	Journal of Photochemistry and Photobiology; Vol. 8/ Art. 100089
dc.title	Enhancing fluorescence and lowering the optical gap through C[dbnd]P doping of a π-conjugated molecular backbone: A computational-based design approach
dc.type	Article

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