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• 作者：Kola Srinivas ; K. Yesudas ; K. Bhanuprakash ; V. Jayathirtha Rao ; L. Giribabu
• 刊名：Journal of Physical Chemistry C
• 出版年：2009
• 出版时间：November 19, 2009
• 年：2009
• 卷：113
• 期：46
• 页码：20117-20126
• 全文大小：458K
• 年卷期：v.113,no.46(November 19, 2009)
• ISSN：1932-7455

文摘

Four anthracene based sensitizers, 3-(anthracene-9-yl)-2-cyanoacrylic acid (M1), 2-cyano-3-(10-methoxyanthracene-9-yl)acrylic acid (M2), 2-(anthracene-9-ylmethylene) malonic acid (M3), and 2-((10-methoxyanthracene-9-yl)methylene)malonic acid (M4) were designed and synthesized to understand the binding modes of anchoring groups (lass="NLM_inline-graphic"> and lass="NLM_inline-graphic">) on the nanocrystalline TiO₂(101) surface and on the efficiency of dye-sensitized solar cells (DSSCs). All four sensitizers have been fully characterized using ATR-FTIR, UV−vis, and CV. These sensitizers were tested in DSSCs using 0.05 M I₂, 0.5 M 1,2-dimethyl-3-n-propylimidazolium iodide (DMPI), and 0.5 M lithium iodide (LiI) in methoxypropionitrile (MPN) redox electrolyte. The sensitizers having a monocarboxylic acid group, i.e., M1 and M2, have shown marginally higher IPCE and efficiency than M3 and M4 having dicarboxylic acid groups. To have a detailed understanding of this behavior, the adsorption and binding energies to the TiO₂ surface of these dyes have been investigated using computational techniques (periodic DFT). The studies show that the cyanoacrylic acid anchoring group has a stronger binding to the TiO₂ surface compared to the malonic acid anchoring group.