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
收藏
页码：3596 / 3603
页数：8
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