锚固
可用的
色素敏化染料
太阳能电池
吸附
直觉
光伏系统
半导体
材料科学
光电子学
化学
光化学
纳米技术
计算机科学
有机化学
工程类
电气工程
物理化学
多媒体
心理学
电解质
认知科学
结构工程
电极
作者
Francesco Ambrosio,Natalia Martsinovich,Alessandro Troisi
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.
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