First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

被引：53

作者：

Agrawal, Saurabh ^{[1
]}

Dev, Pratibha ^{[1
]}

English, Niall J. ^{[1
]}

Thampi, K. Ravindranathan ^{[1
]}

MacElroy, J. M. D. ^{[1
]}

机构：

[1] Univ Coll Dublin, Ctr Synth & Chem Biol, Sch Chem & Bioproc Engn, Dublin 4, Ireland

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2011年 / 21卷 / 30期

基金：

爱尔兰科学基金会;

关键词：

INTERFACIAL ELECTRON-TRANSFER; ORGANIC-DYES; TETRAHYDROQUINOLINE DYES; MOLECULAR DESIGN; TIO2; FILMS; ADSORPTION; CONVERSION; EFFICIENCY; DFT; PERFORMANCE;

D O I：

10.1039/c1jm10953g

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：

Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover, we have also investigated the effect of deprotonation of the sensitizers' carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.

引用

页码：11101 / 11108

页数：8

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