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

Umer Mehmood; Ibnelwaleed A. Hussein; Khalil Harrabi; Belum V. S. Reddy

doi:10.1117/1.JPE.5.053097

24 February 2015 Density functional theory study on dye-sensitized solar cells using oxadiazole-based dyes

Umer Mehmood, Ibnelwaleed A. Hussein, Khalil Harrabi, Belum V. S. Reddy

Author Affiliations +

Journal of Photonics for Energy, Vol. 5, Issue 1, 053097 (February 2015). https://doi.org/10.1117/1.JPE.5.053097

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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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," Journal of Photonics for Energy 5(1), 053097 (24 February 2015). https://doi.org/10.1117/1.JPE.5.053097

Published: 24 February 2015

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