原创力文档computational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cells计算分子纳米科学研究色素增感太阳能电池的铜配合物的性质.pdfVIP
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computational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cells计算分子纳米科学研究色素增感太阳能电池的铜配合物的性质
Int. J. Mol. Sci. 2012, 13, 16005-16019; doi:10.3390/ijms131216005
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Article
Computational Molecular Nanoscience Study of the Properties
of Copper Complexes for Dye-Sensitized Solar Cells
Jesús Baldenebro-López 1,2, José Castorena-González 2, Norma Flores-Holguín 1,
Jorge Almaral-Sánchez 2 and Daniel Glossman-Mitnik 1,*
1 Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120,
Complejo Industrial Chihuahua, Chihuahua 31190, Mexico;
E-Mails: jesus.baldenebro@.mx (J.B.-L.); norma.flores@.mx (N.F.-H.)
2 Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis,
Sinaloa 81223, Mexico; E-Mails: kstor28@.mx (J.C.-G.); jalmaral@ (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: 20 August 2012; in revised form: 9 October 2012 / Accepted: 12 November 2012 /
Published: 28 November 2012
Abstract: In this work, we studied a copper complex-based dye, which is proposed for
potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron
affinities and ionization potentials have been used for the correlation between different
levels of calculation used in this study, which are based on The Density Functional Theory
(DFT) and time-dependent (TD) DFT.
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