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  4. First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells
 
research article

First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells

Feng, Jie
•
Jiao, Yang
•
Ma, Wei
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2013
Journal Of Physical Chemistry C

We design a series of metal-free donor-pi-bridge molecules (denoted VB0-VB4) based on a new donor group-ullazine donor-as sensitizers for dye sensitized solar cell (DSSC) applications. Density functional theory (DFT) and time-dependent DFT calculations reveal that the physical properties of dyes, including spectral response, light harvesting efficiency, and electron injection rate, are systematically improved by combining ullazine donor to a series of length changing pi bridges. Dye VB2 is the best candidate thanks to its outstanding performance on key parameters and achieving a balance between competing factors. Compared to two other series of molecules-L and M dyes, which differ from VB dyes by only the donor group-VB dyes have the largest light harvesting efficiency and the largest number of electrons injected to the conduction band of TiO2. These results suggest that the ullazine group can serve as an excellent donor for future DSSC applications.

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Type
research article
DOI
10.1021/jp310504n
Web of Science ID

WOS:000318211800009

Author(s)
Feng, Jie
Jiao, Yang
Ma, Wei
Nazeeruddin, Md. K.  
Graetzel, Michael  
Meng, Sheng
Date Issued

2013

Publisher

American Chemical Society

Published in
Journal Of Physical Chemistry C
Volume

117

Issue

8

Start page

3772

End page

3778

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LPI  
Available on Infoscience
October 1, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/95174
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