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High-throughput computational screening of chromophores for dye-sensitized solar cells
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Martsinovich, Natalia and Troisi, Alessandro (2011) High-throughput computational screening of chromophores for dye-sensitized solar cells. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.23). pp. 11781-11792. doi:10.1021/jp2026847
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Official URL: http://dx.doi.org/10.1021/jp2026847
Abstract
Electron injection from a photoexcited chromophore into semiconductor (TiO(2)) nanoparticles is one of the key electron transfer processes in dye-sensitized solar cells. We describe our model for calculations of electron injection times, which is based on partitioning the semiconductor chromophore system into fragments (TiO(2) slab with adsorbed chromophore's anchoring group, and an isolated chromophore), and calculating the imaginary part of the self-energy from the electronic properties of the fragments: density of states of TiO(2) slab, TiO(2)-anchoring group coupling, and chromophore's wave function coefficients. The electronic properties of the semiconductor and its interface with the chromophore's anchoring group are reused for all chromophores with the same anchoring group (carboxylic acid in this study), and only a calculation of the isolated chromophore's lowest unoccupied molecular orbital is required for each chromophore. We use this model to calculate electron injection times for a large set of organic chromophores, including, e.g., perylene dyes and biisonicotinic acid, on TiO(2) rutile (110) and anatase (101) surfaces. The calculated injection times are in good agreement with reported experimental injection times or light conversion efficiencies of solar cells based on these dyes. Our model is computationally efficient and allows us to make reliable predictions of electron injection times for families of chromophores sharing the same adsorption chemistry.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Charge exchange, Charge transfer, Density functionals, Excited state chemistry, Thin films, Solar cells | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1932-7447 | ||||
| Official Date: | 16 June 2011 | ||||
| Dates: |
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| Volume: | Vol.115 | ||||
| Number: | No.23 | ||||
| Page Range: | pp. 11781-11792 | ||||
| DOI: | 10.1021/jp2026847 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | European Research Council (ERC) |
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