Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells

被引：48

作者：

Monari, Antonio ^{[1
]}

Assfeld, Xavier ^{[1
]}

Beley, Marc ^{[2
]}

Gros, Philippe C. ^{[2
]}

机构：

[1] Nancy Univ, Equipe Chim & Biochim Theor, F-54506 Vandoeuvre Les Nancy, France

[2] Nancy Univ, Grp SOR, SRSMC UMR 7565, Inst Jean Barriol, F-54506 Vandoeuvre Les Nancy, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 15期

关键词：

EFFECTIVE CORE POTENTIALS; AB-INITIO; ELECTRONIC-TRANSITIONS; MOLECULAR CALCULATIONS; CHARGE-TRANSFER; CONTINUUM; TIO2; EFFICIENCY; CONVERSION; COMPLEXES;

D O I：

10.1021/jp201058v

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：

Two relevant, recently reported, ruthenium-based complexes to be used as sensitizers in Gratzel photo-voltaic Cells are theoretically studied. The UV/vis absorption spectra have been computed within the time-dependent density functional theory formalism. The obtained excitation energies are compared with the experimental results, and the nature of the transition is analyzed in terns of the electronic density. A preliminary study on the performance of different functionals against the equation of motion coupled cluster is performed on a smaller model system.

引用

页码：3596 / 3603

页数：8

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