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

International Journal of Molecular Sciences

Jesús Baldenebro-López¹  José Castorena-González²  Norma Flores-Holguín¹  Jorge Almaral-Sánchez² 

[1] NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México; E-Mails:;Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México; E-Mails:

关键词: molecular structure;    absorption spectrum;    polarizability;    chemical reactivity;    dipole moment;    triphenylamine;    dye sensitizers;   

DOI  :  10.3390/ijms13044418

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.