title: Density functional theory (DFT) study of triphenylamine-based dyes for their use as sensitizers in molecular photovoltaics.
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 molecular vibrations, the absorption and emission spectra, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT. Also, the pK(a) values were calculated with the semi-empirical PM6 method.
authors.affiliation: NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México.|Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México.
authors.forename: Jesús
authors.initials: J
authors.lastname: Baldenebro-López
authors.affiliation: Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México.
authors.forename: José
authors.initials: J
authors.lastname: Castorena-González
authors.affiliation: NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México.
authors.forename: Norma
authors.identifier: 0000-0002-4836-233X
authors.initials: N
authors.lastname: Flores-Holguín
authors.affiliation: Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México.
authors.forename: Jorge
authors.initials: J
authors.lastname: Almaral-Sánchez
authors.affiliation: NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México.
authors.forename: Daniel
authors.identifier: 0000-0002-9583-4256
authors.initials: D
authors.lastname: Glossman-Mitnik
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D012993:Solar Energy; D013057:Spectrum Analysis; D013194:Staining and Labeling
chemical_list: D000814:Aniline Compounds; D004396:Coloring Agents