Computational Study on the Intramolecular Charge Separation of D-A-蟺-A Organic Sensitizers with Different Linker Groups

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• 作者：Jing Yang ; Xingzhu Wang ; Wai-Leung Yim ; Qing Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 25, 2015
• 年：2015
• 卷：119
• 期：47
• 页码：26355-26361
• 全文大小：390K
• ISSN：1932-7455

文摘

A series of D-A-蟺-A dyes based on the structure of 2-cyano-3-{6-{4-[N,N-bis(4-hexyloxyphenyl)amino]phenyl}-4,4-dihexyl-4H-cyclopenta[2,1-b:3,4-b鈥瞉dithiophene-2-yl} acrylic acid (D1) were comprehensively investigated by computational methods, in order to understand the roles of C鈺怌 (D2) and benzothiadiazole moiety (D3) as the linker groups in dye-sensitized solar cells (DSCs). Despite that both dyes exhibit similar energetics and bathochromic shifts in the absorption spectra, it was found that the different linker groups result in distinct solar cell performance. While DFT calculations reveal favorable energetics of these dyes for ultrafast electron injection into the conduction band of TiO₂, charge density difference analysis suggests that the C鈺怌 group adversely hinders, while the benzothiadiazole group promotes the intramolecular electron transfer of the dyes upon photoinduced excitation, which leads to a great disparity of device performance. And the good agreement of theoretical calculations with the experimental findings provides interesting insights into the understanding of the influence of linker groups on cell performance, as well as rational designs of D-蟺-A dyes for high efficiency DSCs.