Next Article in Journal
Terahertz Wave Propagation in a Nanotube Conveying Fluid Taking into Account Surface Effect
Next Article in Special Issue
Fractional Factorial Design Study on the Performance of GAC-Enhanced Electrocoagulation Process Involved in Color Removal from Dye Solutions
Previous Article in Journal
Structural Properties of Chemically Functionalized Carbon Nanotube Thin Films
Previous Article in Special Issue
Characterization of Natural Dyes and Traditional Korean Silk Fabric by Surface Analytical Techniques
Materials 2013, 6(6), 2372-2392; doi:10.3390/ma6062372
Article

Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells

1
, 1
, 2
, 3
 and 1,*
Received: 1 February 2013; in revised form: 17 April 2013 / Accepted: 18 April 2013 / Published: 10 June 2013
(This article belongs to the Special Issue Advances in Colorants)
Download PDF [2041 KB, uploaded 10 June 2013]
Abstract: 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.
Keywords: coumarin-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells coumarin-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Oprea, C.I.; Panait, P.; Cimpoesu, F.; Ferbinteanu, M.; Gîrţu, M.A. Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells. Materials 2013, 6, 2372-2392.

AMA Style

Oprea CI, Panait P, Cimpoesu F, Ferbinteanu M, Gîrţu MA. Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells. Materials. 2013; 6(6):2372-2392.

Chicago/Turabian Style

Oprea, Corneliu I.; Panait, Petre; Cimpoesu, Fanica; Ferbinteanu, Marilena; Gîrţu, Mihai A. 2013. "Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells." Materials 6, no. 6: 2372-2392.


Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert