Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I : Polypyridyl Ancillary Ligands
Joint Authors
Wei, Shuxian
Li, Shaoren
Zhao, Lianming
Guo, Wenyue
Ding, Ning
Lu, Xiaoqing
Wu, Chi-Man Lawrence
Source
International Journal of Photoenergy
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-10-02
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs).
We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2 (L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″ = 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT).
Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution.
Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm.
Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range.
Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands.
American Psychological Association (APA)
Lu, Xiaoqing& Wei, Shuxian& Wu, Chi-Man Lawrence& Ding, Ning& Li, Shaoren& Zhao, Lianming…[et al.]. 2011. Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I : Polypyridyl Ancillary Ligands. International Journal of Photoenergy،Vol. 2011, no. 2011, pp.1-11.
https://search.emarefa.net/detail/BIM-462952
Modern Language Association (MLA)
Lu, Xiaoqing…[et al.]. Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I : Polypyridyl Ancillary Ligands. International Journal of Photoenergy No. 2011 (2011), pp.1-11.
https://search.emarefa.net/detail/BIM-462952
American Medical Association (AMA)
Lu, Xiaoqing& Wei, Shuxian& Wu, Chi-Man Lawrence& Ding, Ning& Li, Shaoren& Zhao, Lianming…[et al.]. Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I : Polypyridyl Ancillary Ligands. International Journal of Photoenergy. 2011. Vol. 2011, no. 2011, pp.1-11.
https://search.emarefa.net/detail/BIM-462952
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-462952