Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis set. This level of calculation was used to find t...

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Bibliographic Details
Main Authors: Jorge Almaral-Sánchez, Daniel Glossman-Mitnik, Norma Flores-Holguín, José Castorena-González, Jesús Baldenebro-López
Format: Article
Language:English
Published: MDPI AG 2012-04-01
Series:International Journal of Molecular Sciences
Subjects:
molecular structure
absorption spectrum
polarizability
chemical reactivity
dipole moment
triphenylamine
dye sensitizers
Online Access:http://www.mdpi.com/1422-0067/13/4/4418/

Internet

http://www.mdpi.com/1422-0067/13/4/4418/

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