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

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 molecula...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Sunandan Sarkar, Pandiselvi Durairaj, John D. Protasiewicz, Barry D. Dunietz
Formato: article
Lenguaje:EN
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://doaj.org/article/e34ba74aa6654620ae0dcd0f20f93ca4
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
Descripción
Sumario: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.