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A method to rapidly predict the charge injection rate in dye sensitized solar cells
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Jones, Daniel R. and Troisi, Alessandro (2010) A method to rapidly predict the charge injection rate in dye sensitized solar cells. Physical Chemistry Chemical Physics, Vol.12 (No.18). pp. 4625-4634. doi:10.1039/b926157e ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b926157e
Abstract
A technique to predict the rate of electron transfer between a chromophore and the TiO2 semiconductor surface in dye sensitized solar cells (DSSC) is presented. The rate is computed by partitioning the system into molecular and semiconductor states and computing the retarded Green's function for the system. A number of recently reported organic chromophores are considered and the results are rationalized in terms of the orbital shape and the energy alignment between molecular and semiconductor states. The method is designed to allow a rapid scanning of potential chromophores as the expensive components of the calculation (computing the density of states on the TiO2 surface and the coupling between these states and the molecule) are performed once for all chromophores with similar adsorption chemistry. With this technique it is possible to predict the rate of injection of a new chromophore in a few hours using a desktop computer and routine quantum chemistry packages.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Solar cells, Electron transfer, Molecular dynamics, Quantum chemistry, Titanium dioxide -- Surfaces, Titanium dioxide films | ||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 2010 | ||||
Dates: |
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Volume: | Vol.12 | ||||
Number: | No.18 | ||||
Number of Pages: | 10 | ||||
Page Range: | pp. 4625-4634 | ||||
DOI: | 10.1039/b926157e | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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