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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).

info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/

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
Document access: http://hdl.handle.net/10256/12484
Language: eng
Publisher: Wiley
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24355
info:eu-repo/semantics/altIdentifier/issn/0192-8651
info:eu-repo/semantics/altIdentifier/eissn/1096-987X
AGAUR/2014-2016/2014 SGR-931
Is part of: info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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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