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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band Gap Semiconductors
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Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band Gap Semiconductors

机译：鱿鱼染料中的光诱导电子转移：大带隙半导体的敏化。

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摘要

Squaraine dyes are known to photosensitize large band gap semiconductors via a charge-injection process from a singlet excited state. We have modeled this process with the simplest squaraine chromophore and titanium dioxide (TiO_2). A TiO_2-squaraine excited-state complex has been optimized with an adjacent conical intersection. This suggests that the charge injection from the excited-state squaraine into the conduction band of the semiconductor should be an ultrafast photochemical process in agreement with recent experimental results. In terms of Marcus-Hush electron transfer theory, the charge transfer for the TiO_2-squaraine model occurs in the inverted region, which is a strong indication for the equivalence between electron transfer in the inverted region and radiationless decay through a sloped conical intersection.
机译：众所周知，从电荷激发过程起，紫胶染料通过电荷注入过程使大带隙半导体光敏化。我们用最简单的方酸生色团和二氧化钛（TiO_2）对该过程进行了建模。 TiO_2-方酸激发态配合物已通过相邻的锥形交点进行了优化。这表明，与最近的实验结果一致，从激发态方酸到半导体的导带中的电荷注入应该是一种超快的光化学过程。根据Marcus-Hush电子转移理论，TiO_2-方酸模型的电荷转移发生在反向区域，这强烈表明反向区域中的电子转移与通过倾斜的圆锥形交点的无辐射衰减之间是等价的。

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