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Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Triphenylamine-pyrrolidine-C-60 is a potential material to construct high-efficient dye-sensitized solar cells. A combined molecular dynamics and time-dependent density functional theory study has been carried out to analyze charge separation and exciton delocalization in excited states of two constitutional isomers of this compound. Insight into the intrinsic structure of the excited states is provided. The presence of states with a hybrid excitonic and charge-transfer character is suggested to promote the direct charge separation process by excitation, which could have a significant impact on the efficiency of the light-harvesting species. A greater amount of such hybrid states is found at short distances between the triphenylamine fragment and the C-60 cage

This work has been supported by the Ministerio de Economia y Competitividad (MINECO) of Spain (Projects CTQ2011-26573, CTQ2011-23156/BQU, and CTQ2011-25086) and the Generalitat de Catalunya (Project Number 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2009 prize for MS). JPM acknowledges CONACYT for his PhD fellowship (Register/Application Number 217067/312543) and SO the Spanish MINECO for Juan de la Cierva contract and European community for FP7-PEOPLE-2013-CIG-630978 project

© Theoretical Chemistry Accounts, 2015, vol. 134, núm. 1, p. 12

Springer Verlag

Manager: Ministerio de Ciencia e Innovación (Espanya)
Author: Martínez López, Juan Pablo
Osuna Oliveras, Sílvia
Solà i Puig, Miquel
Voityuk, Alexander A.
Date: 2015
Abstract: Triphenylamine-pyrrolidine-C-60 is a potential material to construct high-efficient dye-sensitized solar cells. A combined molecular dynamics and time-dependent density functional theory study has been carried out to analyze charge separation and exciton delocalization in excited states of two constitutional isomers of this compound. Insight into the intrinsic structure of the excited states is provided. The presence of states with a hybrid excitonic and charge-transfer character is suggested to promote the direct charge separation process by excitation, which could have a significant impact on the efficiency of the light-harvesting species. A greater amount of such hybrid states is found at short distances between the triphenylamine fragment and the C-60 cage
This work has been supported by the Ministerio de Economia y Competitividad (MINECO) of Spain (Projects CTQ2011-26573, CTQ2011-23156/BQU, and CTQ2011-25086) and the Generalitat de Catalunya (Project Number 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2009 prize for MS). JPM acknowledges CONACYT for his PhD fellowship (Register/Application Number 217067/312543) and SO the Spanish MINECO for Juan de la Cierva contract and European community for FP7-PEOPLE-2013-CIG-630978 project
Format: application/pdf
Citation: 022984
ISSN: 1432-881X (versió paper)
1432-2234 (versió electrònica)
Document access: http://hdl.handle.net/10256/10360
Language: eng
Publisher: Springer Verlag
Collection: MICINN/PN 2012-2014/CTQ2011-26573
MICINN/PN 2012-2014/CTQ2011-23156
MICINN/PN 2012-2014/CTQ2011-25086
AGAUR/2009-2014/2009 SGR-931
Reproducció digital del document publicat a: http://dx.doi.org/10.1007/s00214-015-1614-x
Articles publicats (D-Q)
info:eu-repo/grantAgreement/EC/FP7/630978
Is part of: © Theoretical Chemistry Accounts, 2015, vol. 134, núm. 1, p. 12
Rights: Tots els drets reservats
Subject: Transferència de càrrega
Charge transfer
Ful·lerens
Fullerenes
Dinàmica molecular
Molecular dynamics
Funcional de densitat, Teoria del
Density functionals
Title: Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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