Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells
Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO2 nanoparticle, we report results of density functional theory (DFT) and ti...
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-06-01
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| Series: | Materials |
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| Online Access: | http://www.mdpi.com/1996-1944/6/6/2372 |
| _version_ | 1811301008811229184 |
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| author | Mihai A. Gîrţu Marilena Ferbinteanu Fanica Cimpoesu Petre Panait Corneliu I. Oprea |
| author_facet | Mihai A. Gîrţu Marilena Ferbinteanu Fanica Cimpoesu Petre Panait Corneliu I. Oprea |
| author_sort | Mihai A. Gîrţu |
| collection | DOAJ |
| description | Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO2 nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems consisting of the dye bound to a TiO2 cluster. We provide the electronic structure and simulated UV-Vis spectra of the dyes alone and adsorbed to the cluster and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide. Finally, we compare our theoretical results with the experimental data available and discuss the key issues that influence the device performance. |
| first_indexed | 2024-04-13T07:01:02Z |
| format | Article |
| id | doaj.art-78a95118b8124475801ba7009e8ea9a7 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-04-13T07:01:02Z |
| publishDate | 2013-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-78a95118b8124475801ba7009e8ea9a72022-12-22T02:57:07ZengMDPI AGMaterials1996-19442013-06-01662372239210.3390/ma6062372Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar CellsMihai A. GîrţuMarilena FerbinteanuFanica CimpoesuPetre PanaitCorneliu I. OpreaCoumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO2 nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems consisting of the dye bound to a TiO2 cluster. We provide the electronic structure and simulated UV-Vis spectra of the dyes alone and adsorbed to the cluster and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide. Finally, we compare our theoretical results with the experimental data available and discuss the key issues that influence the device performance.http://www.mdpi.com/1996-1944/6/6/2372coumarin-based dyesdensity functional theoryoptical spectratitanium dioxide clusterdye-sensitized solar cells |
| spellingShingle | Mihai A. Gîrţu Marilena Ferbinteanu Fanica Cimpoesu Petre Panait Corneliu I. Oprea Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells Materials coumarin-based dyes density functional theory optical spectra titanium dioxide cluster dye-sensitized solar cells |
| title | Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells |
| title_full | Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells |
| title_fullStr | Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells |
| title_full_unstemmed | Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells |
| title_short | Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells |
| title_sort | density functional theory dft study of coumarin based dyes adsorbed on tio2 nanoclusters applications to dye sensitized solar cells |
| topic | coumarin-based dyes density functional theory optical spectra titanium dioxide cluster dye-sensitized solar cells |
| url | http://www.mdpi.com/1996-1944/6/6/2372 |
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