density functional theory (dft) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics密度泛函理论(dft)的研究triphenylamine-based染料分子光电作为增敏剂.pdfVIP

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density functional theory (dft) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics密度泛函理论(dft)的研究triphenylamine-based染料分子光电作为增敏剂.pdf

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density functional theory (dft) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics密度泛函理论(dft)的研究triphenylamine-based染料分子光电作为增敏剂

Int. J. Mol. Sci. 2012, 13, 44 18-4432; doi:10.3390/ijms130444 18 OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics Jesús Baldenebro-López 1,2, José Castorena-González 2, Norma Flores-Holguín 1, Jorge Almaral-Sánchez 2 and Daniel Glossman-Mitnik 1,* 1 NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México; E-Mails: jesus.baldenebro@.mx (J.B.-L.); norma.flores@.mx (N.F.-H.) 2 Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México; E-Mails: jhcg@uas.uasnet.mx (J.C.-G.); jalmaral@correo.uasnet.mx (J.A. -S.) * Author to whom correspondence should be addressed; E-Mail: daniel.glossman@.mx; Tel.: +52-614-439-1151; Fax: +52-614-439-1130. Received: 6 February 2012; in revised form: 4 March 2012 / Accepted: 20 March 2012 / Published: 10 April 2012 Abstract: 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 the optimized molecular structure and to predict the main molec