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

被引：37

作者：

Baldenebro-Lopez, Jesus ^{[1
,2
]}

Castorena-Gonzalez, Jose ^{[2
]}

Flores-Holguin, Norma ^{[1
]}

Almaral-Sanchez, Jorge ^{[2
]}

Glossman-Mitnik, Daniel ^{[1
]}

机构：

[1] Adv Mat Res Ctr CIMAV, NANOCOSMOS Virtual Lab, Chihuahua 31190, Mexico

[2] Autonomous Univ Sinaloa, Fac Engn Mochis, Los Mochis 81223, Sinaloa, Mexico

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2012年 / 13卷 / 04期

关键词：

molecular structure; absorption spectrum; polarizability; chemical reactivity; dipole moment; triphenylamine; dye sensitizers; SOLAR-CELLS; ORGANIC-DYES; NANOCRYSTALLINE TIO2; EXCITATION-ENERGIES; ELECTRON-INJECTION; EXCITED-STATE; EFFICIENT; CONVERSION; APPROXIMATION; PRINCIPLES;

D O I：

10.3390/ijms13044418

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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.

引用

页码：4418 / 4432

页数：15

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