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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Main Authors: Baldenebro-López, Jesús, Castorena-González, José, Flores-Holguín, Norma, Almaral-Sánchez, Jorge, Glossman-Mitnik, Daniel
Formato: Artigo
Idioma:Inglês
Publicado: Molecular Diversity Preservation International (MDPI) 2012
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3344223/
https://ncbi.nlm.nih.gov/pubmed/22605987
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms13044418
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