著者

Muhammad Imran Abdullah Muhammad Ramzan Saeed Ashraf Janjua Muhammad Faizan Nazar Asif Mahmood

出版者

(社)日本化学会

雑誌

Bulletin of the Chemical Society of Japan (ISSN:00092673)

巻号頁・発行日

pp.20130146, (Released:2013-08-31)

被引用文献数

35 7

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In the present study, ten metal free dyes for dye-sensitized solar cells (DSSCs) have been designed. These dyes have designed by structural modification of TC4. Density functional theory was used for structure optimization and determination of photo-physical properties. These dyes contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five π-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer π-conjugation enhance, while electron-withdrawing fluorine at a π-spacer decreases the performance of dyes in DSSC. As compared to auxiliary electron-donors, π-spacers have a strong impact on the performance of the dyes in the DSSCs. Major absorption peaks of all dyes were in the visible region. These absorption peaks are associated with the π-π* transitions of the entire molecule. From calculations it is clear that all dyes will be good photosensitizers in DSSC. The present calculations will provide new ways for experimentalists to synthesize high-performance dyes.