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Journal of Photonics for Energy

Density functional theory study on dye-sensitized solar cells using oxadiazole-based dyes
Author(s): Umer Mehmood; Ibnelwaleed A. Hussein; Khalil Harrabi; Belum V. S. Reddy
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Paper Abstract

Density functional theory (DFT) and time-dependent DFT(TD-DFT) modeling techniques are used to conduct a computational study of the geometry and electronic structure of oxadiazole-based organic sensitizers. A DFT study on the thermodynamic aspects of the charge transport processes associated with dye-sensitized solar cells (DSSCs) suggests that the system with 1,2,4-oxadiazole has a balance among the different crucial factors and may result in the highest incident photon to charge carrier efficiency. The dye/(TiO2)8 anatase clusters were also simulated to illustrate the electron injection efficiency at the interface. This study provides basic understanding of the impact of molecular design on the performance of oxadiazole dyes in DSSCs.

Paper Details

Date Published: 24 February 2015
PDF: 9 pages
J. Photon. Energy. 5(1) 053097 doi: 10.1117/1.JPE.5.053097
Published in: Journal of Photonics for Energy Volume 5, Issue 1
Show Author Affiliations
Umer Mehmood, King Fahd Univ. of Petroleum and Minerals (Saudi Arabia)
Ibnelwaleed A. Hussein, King Fahd Univ. of Petroleum and Minerals (Saudi Arabia)
Khalil Harrabi, King Fahd Univ. of Petroleum and Minerals (Saudi Arabia)
Belum V. S. Reddy, Indian Institute of Chemical Technology (India)


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