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Density functional theory study of indigo and its derivatives as photosensitizers for dye-sensitized solar cells

Paper ID Volume ID Publish Year Pages File Format Full-Text
27836 44045 2013 3 PDF Available
Title
Density functional theory study of indigo and its derivatives as photosensitizers for dye-sensitized solar cells
Abstract

Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, were performed using the Gaussian 09 software package. Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3-parameter-Lee–Yang–Parr (B3LYP) functional, where the 6-31G(d,p) basis set was employed. All this for study they properties for be used with metal oxides in dye-sensitized solar cells (DSSC). Each of the molecules was theoretically analyzed. According to this results all dyes can work for DSSC with TiO2, while no one can work with ZnO, and just Indigo can work with (ZnO)12.

Graphical abstractOptimized structure of all molecules included chemical symbol and label of atoms.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Each of the molecules was theoretically analyzed as potential photosensitizers for DSSC. ► The calculations show that all dyes can work for DSSC with TiO2 and no one can work with ZnO. ► No one have less negative HOMO than the redox potential energy of electrolyte. ► We expect that these dyes will be tested for DSSC.

Keywords
Indigo; Dye-sensitized solar cells; DSSC; DFT
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Density functional theory study of indigo and its derivatives as photosensitizers for dye-sensitized solar cells
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 255, 1 March 2013, Pages 24–26
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us