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Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells
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Maggio, E., Martsinovich, Natalia and Troisi, Alessandro (2012) Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells. The Journal of Chemical Physics, Volume 137 (Number 22). Article number 22A508. doi:10.1063/1.4737101 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4737101
Abstract
The charge recombination reaction from the semiconductor (TiO2) conduction band to electron accepting electrolytes (I2, I2−, I3−) in dye-sensitised solar cells is investigated theoretically. The non-adiabatic theory of electron transfer has been adapted to compute the charge transfer rate measured in different experimental settings (namely with and without external illumination). In both cases we are able to provide an atomic level description of the charge recombination to the electrolyte (CRE), which is in good agreement with the experimental data available. The model employs a detailed density-functional theory (DFT) description of the semiconductor-electrolyte interface and the internal reorganization energy. A continuum dielectric model is used to evaluate the external component of the reorganization energy due to the solvent degrees of freedom. The intrinsic limitations of DFT are kept to a minimum by taking two key energetic parameters (the conduction band edge and the reaction energy) from the experiments. The proposed methodology correctly reproduces (i) the ratio between CRE rate to iodine and triiodide in dark, (ii) the absolute CRE rate to triiodide in dark, and (iii) the absolute CRE rate to I2− under illumination.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Volume 137 | ||||
Number: | Number 22 | ||||
Page Range: | Article number 22A508 | ||||
DOI: | 10.1063/1.4737101 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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