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A study of the density functional methods on the photoabsorption of Bodipy dyes

Paper ID Volume ID Publish Year Pages File Format Full-Text
27204 44009 2014 5 PDF Available
Title
A study of the density functional methods on the photoabsorption of Bodipy dyes
Abstract

•Pure exchange-correlation functionals fail to describe the optical features of Bodipy molecules.•The long-range part of exact exchange has a significant effect on the HOMO–LUMO gaps.•The calculated absorption thresholds blue-shift by ∼200 meV in chloroform solution.•HSE absorption spectra of Bodipy dyes compare well with the experimental results.

Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for photovoltaic applications. In order to study the effect of screening in the Coulomb interaction on the electronic and optical properties of two Bodipy derivatives, we have used linear response time-dependent and exact exchange hybrid density functional approaches. The effect of linear and non-linear solvation models on the electrochemical properties of the dyes has also been discussed.

Keywords
Bodipy; Photo-absorption; Sensitizer; Solar cell; Density functional; Solvent
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A study of the density functional methods on the photoabsorption of Bodipy dyes
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 278, 15 March 2014, Pages 14–18
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
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Full-text PDF Download
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