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Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate

Fullerene based molecular heterojunctions such as the [6,6]-pyrrolidine-C60 donor-acceptor conjugate containing triphenylamine (TPA) are potential materials for high-efficient dye-sensitized solar cells. In this work, we estimate the rate constants for the photoinduced charge separation and charge recombination processes in TPA-C60 using the unrestricted and time-dependent DFT methods. Different schemes are applied to evaluate excited state properties and electron transfer parameters (reorganization energies, electronic couplings, and Gibbs energies). The use of open-shell singlet or triplet states, several density functionals and continuum solvation models is discussed. Strengths and limitations of the computational approaches are highlighted. The present benchmark study provides an overview of the expected performance of DFT-based methodologies in the description of photoinduced charge transfer reactions in fullerene heterojunctions

We are grateful for financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) (Project CTQ2014-54306-P), the Catalan DIUE (Project 2014SGR931, ICREA Academia 2014 Award to MS, and Xarxa de Referència en Química Teòrica i Computacional), and the FEDER fund (UNGI10-4E-801). JPM acknowledges the Mexican National Council of Science and Technology (CONACYT) for his PhD fellowship (register/application number 217067/312543).

© Journal of Computational Chemistry, 2016, vol. 37, núm. 15, p. 1396-1405

Wiley

Manager: Ministerio de Economía y Competitividad (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Martínez López, Juan Pablo
Solà i Puig, Miquel
Voityuk, Alexander A.
Date: 2016 June 5
Abstract: Fullerene based molecular heterojunctions such as the [6,6]-pyrrolidine-C60 donor-acceptor conjugate containing triphenylamine (TPA) are potential materials for high-efficient dye-sensitized solar cells. In this work, we estimate the rate constants for the photoinduced charge separation and charge recombination processes in TPA-C60 using the unrestricted and time-dependent DFT methods. Different schemes are applied to evaluate excited state properties and electron transfer parameters (reorganization energies, electronic couplings, and Gibbs energies). The use of open-shell singlet or triplet states, several density functionals and continuum solvation models is discussed. Strengths and limitations of the computational approaches are highlighted. The present benchmark study provides an overview of the expected performance of DFT-based methodologies in the description of photoinduced charge transfer reactions in fullerene heterojunctions
We are grateful for financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) (Project CTQ2014-54306-P), the Catalan DIUE (Project 2014SGR931, ICREA Academia 2014 Award to MS, and Xarxa de Referència en Química Teòrica i Computacional), and the FEDER fund (UNGI10-4E-801). JPM acknowledges the Mexican National Council of Science and Technology (CONACYT) for his PhD fellowship (register/application number 217067/312543).
Format: application/pdf
Citation: 025226
ISSN: 0192-8651 (versió paper)
1096-987X (versió electrònica)
Document access: http://hdl.handle.net/10256/12484
Language: eng
Publisher: Wiley
Collection: MINECO/PE 2015-2017/CTQ2014-54306-P
AGAUR/2014-2016/2014 SGR-931
Versió postprint del document publicat a: http://dx.doi.org/10.1002/jcc.24355
Articles publicats (D-Q)
Is part of: © Journal of Computational Chemistry, 2016, vol. 37, núm. 15, p. 1396-1405
Rights: Tots els drets reservats
Subject: Transferència de càrrega
Charge transfer
Ful·lerens
Fullerenes
Funcional de densitat, Teoria del
Density functionals
Dinàmica molecular
Molecular dynamics
Title: Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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