Theoretical Insight into the Spectral Characteristics of Fe(II)‎-Based Complexes for Dye-Sensitized Solar Cells—Part I : Polypyridyl Ancillary Ligands

المؤلفون المشاركون

Wei, Shuxian
Li, Shaoren
Zhao, Lianming
Guo, Wenyue
Ding, Ning
Lu, Xiaoqing
Wu, Chi-Man Lawrence

المصدر

International Journal of Photoenergy

العدد

المجلد 2011، العدد 2011 (31 ديسمبر/كانون الأول 2011)، ص ص. 1-11، 11ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2011-10-02

دولة النشر

مصر

عدد الصفحات

11

التخصصات الرئيسية

الكيمياء

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-462952