TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (6): 1343.

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TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells

ZHANG Ji^1,2, LI Hai-Bin², WU Yong², GENG Yun², DUAN Yu-Ai², LIAO Yi^1,2*, SU Zhong-Min^1*

1. College of Chemistry, Capital Normal University, Beijing 100048, China;
2. Institute of Functional Material Chemistry, College of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2010-11-15 Revised:2011-03-14 Online:2011-06-10 Published:2011-05-10
Contact: LIAO Yi;SU Zhong-Min E-mail:liaoy271@nenu.edu.cn;zmsu@nenu.edu.cn
Supported by:
国家自然科学基金(批准号: 20903020)\, “长江学者和创新团队发展计划”项目(批准号: IRT0714)和国家“九七三”计划项目(批准号: 2009CB623605)资助.

Abstract

Abstract: To shed light on the effects of the donor part in organic dyes on the energy conversion efficiency of dye-sensitized solar cells (DSSCs), Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were carried out to gain insights into the photophysical properties and the parameters of electron injection and transfer for the ground and excited states of phenothiazine-based dyes before and after binding to titanium dioxide(TiO2). The theoretical results reveal that the exciton binding energy Eb and the free energy change ΔGint for the electron injection of the dyes are crucial in determining the energy conversion efficiency of DSSCs when these dyes have the similar absorption spectra,i.e vertical transition energies and oscillator strength. We hope our conclusions would play a theoretical guiding role in the design and synthesize of new organic dyes.

Key words: Phenothiazine-based dyes, Donor, Vertical transition energy, Exciton binding energy, Free energy change, TD-DFT

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ZHANG Ji, LI Hai-Bin, WU Yong, GENG Yun, DUAN Yu-Ai, LIAO Yi*, SU Zhong-Min*. TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells[J]. Chem. J. Chinese Universities, 2011, 32(6): 1343.

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TD-DFT Studies on Phenothiazine-based Dyes with Different Donor in Dye-sensitized Solar Cells

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