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Abstract The present computational study is aimed at understanding the effect of introduction of electron-withdrawing fluorine atoms into the donor side of donor-acceptor oligomers for application in solar cells. Starting… Click to show full abstract
Abstract The present computational study is aimed at understanding the effect of introduction of electron-withdrawing fluorine atoms into the donor side of donor-acceptor oligomers for application in solar cells. Starting from reported experimental results, a series of nine benzodithiophene-triazole based oligomers are designed by modifying the benzothiophene unit. Properties such as HOMO-LUMO positions, IPs and EAs, absorptions, optical bandgaps and charge transport properties of these newly designed oligomers are calculated. Introduction of fluorine atom lowers both the HOMO and LUMO levels. These oligomers show better charge carrier mobilities than the parent oligomers and this hints at better PCEs for modified systems.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2019
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