Photovoltaic Materials, Devices, and Technologies

Density functional theory study on dye-sensitized solar cells using oxadiazole-based dyes

[+] Author Affiliations
Umer Mehmood, Ibnelwaleed A. Hussein

King Fahd University of Petroleum and Minerals (KFUPM), Department of Chemical Engineering, P.O. Box 5050, Dhahran 31261, Kingdom of Saudi Arabia

Khalil Harrabi

King Fahd University of Petroleum and Minerals (KFUPM), Department of Physics, P.O. Box 5050, Dhahran 31261, Kingdom of Saudi Arabia

Belum V. S. Reddy

Indian Institute of Chemical Technology, Department of Chemistry, Hyderabad 500007, India

J. Photon. Energy. 5(1), 053097 (Feb 24, 2015). doi:10.1117/1.JPE.5.053097
History: Received November 17, 2014; Accepted January 27, 2015
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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.

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© 2015 Society of Photo-Optical Instrumentation Engineers

Citation

Umer Mehmood ; Ibnelwaleed A. Hussein ; Khalil Harrabi and Belum V. S. Reddy
"Density functional theory study on dye-sensitized solar cells using oxadiazole-based dyes", J. Photon. Energy. 5(1), 053097 (Feb 24, 2015). ; http://dx.doi.org/10.1117/1.JPE.5.053097


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