Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation

被引：121

作者：

De Angelis, Filippo ^{[1
]}

机构：

[1] Univ Perugia, ISTM CNR, Dipartimento Chim, I-06123 Perugia, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 493卷 / 4-6期

关键词：

CHARGE-TRANSFER SENSITIZERS; DENSITY-FUNCTIONAL THEORY; ELECTRON-TRANSFER; TIO2; NANOPARTICLES; MOLECULAR-DYNAMICS; AB-INITIO; CONVERSION; DFT; RECOMBINATION; SYSTEMS;

D O I：

10.1016/j.cplett.2010.05.064

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 report a DFT/TDDFT computational investigation on dye-sensitized solar cells sensitized by two prototype perylene dyes. These widely investigated systems represent valuable models of dyes in which the different dye anchoring group gives rise to distinctively different time-resolved spectroscopic properties. By performing extensive TDDFT calculations on the dyes adsorbed onto a TiO2 nanoparticle model, we provide clear insight into the different excited state pattern exhibited by the two dyes, which therefore involve a different electron injection mechanism. The implications of such observation for dye-sensitized solar cells performance are also discussed. (C) 2010 Elsevier B. V. All rights reserved.

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页码：323 / 327

页数：5

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