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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2016

D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory

Yeongrok Gim
  • Fonction : Auteur
Daekyeom Kim
  • Fonction : Auteur
Minkyu Kyeong
  • Fonction : Auteur
Seunghwan Byun
  • Fonction : Auteur
Yuri Park
  • Fonction : Auteur
Sooncheol Kwon
  • Fonction : Auteur
Heejoo Kim
  • Fonction : Auteur
Sukwon Hong
  • Fonction : Auteur
Yun Hee Jang

Résumé

A new series of D–A–D-type small-molecule photovoltaic donors are designed and virtually screened before synthesis using time-dependent density functional theory calculations carefully validated against various polymeric and molecular donors. In this series of new design, benzodithiophene is kept as D to achieve the optimum highest-occupied molecular orbital energy level, while thienopyrroledione is initially chosen as A but later replaced by difluorinated benzodiathiazole or its selenide derivative to achieve the optimum band gap. The D–A–D core is end-capped by pyridone units which could not only enhance their self-assembly via hydrogen bonds but also play a role as an acceptor (A′) to form an extended A′–D–A–D–A′ small-molecule donor.
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Dates et versions

hal-01718974 , version 1 (27-02-2018)

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Citer

Yeongrok Gim, Daekyeom Kim, Minkyu Kyeong, Seunghwan Byun, Yuri Park, et al.. D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory . Physical Chemistry Chemical Physics, 2016, 18 (22), pp.15054--15059. ⟨10.1039/C5CP07536J⟩. ⟨hal-01718974⟩
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