D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory. Issue 22 (19th May 2016)

• Record Type: Journal Article
• Authors: Gim, Yeongrok; Kim, Daekyeom; Kyeong, Minkyu; Byun, Seunghwan; Park, Yuri; Kwon, Sooncheol; Kim, Heejoo; Hong, Sukwon; Lansac, Yves; Jang, Yun Hee
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 22(2016)
• Page Start: 15054
• Page End: 15059
• Publication Date: 2016-05-19
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp07536j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A new series of D–A–D-type small-molecule photovoltaic donors are designed and screened before synthesis using time-dependent density functional theory calculations. Abstract : 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.