What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?

被引：156

作者：

Ambrosio, Francesco ^{[1
]}

Martsinovich, Natalia

Troisi, Alessandro

机构：

[1] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2012年 / 3卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

ELECTRONIC-STRUCTURE; CHARGE-TRANSFER; TIO2; ADSORPTION; MOLECULES; SURFACES; LIGHT; ACID;

D O I：

10.1021/jz300520p

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We developed a computational procedure to screen many different anchoring groups used or usable to connect a dye to the semiconducting surface in a dye-sensitized solar cell. The procedure leads to a clear identification of the anchoring groups that bind strongly to the surface and facilitate the electron injection at the same time, providing clear-cut indications for the design of new dyes. The complicated interplay of factors that determine the final results (preferred adsorption mode, the anchor's effect on the dye's electronic structure, and dye semiconductor coupling) is illustrated through a few examples showing how chemical intuition can often be misleading in this problem.

引用

页码：1531 / 1535

页数：5

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