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The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes

Understanding photoinduced charge separation in fullerene-based dye-sensitized solar cells is crucial for the development of photovoltaic devices. We investigate here how the driving force of the charge separation process in conjugates of M@C80 (M=Sc3N, Sc3CH, Sc3NC, Sc4O2, and Sc4O3) with triphenylamine (TPA) depends on the nature of the metal cluster. Both singlet and triplet excited-state electron-transfer reactions are considered. These results based on TD-DFT calculations demonstrate that the driving force of charge separation in TPA-M@C80 can be tuned well by varying the structure of the metal cluster encapsulated inside the fullerene cage

We are grateful for financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) (Projects CTQ2014-54306-P and CTQ2015-69363-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). J.P.M. acknowledges the Mexican National Council of Science and Technology (CONACYT) for his PhD fellowship (register/application number 217067/312543)

Wiley

Manager: Ministerio de Economía y Competitividad (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Martínez, Juan Pablo
Solà i Puig, Miquel
Voityuk, Alexander A.
Abstract: Understanding photoinduced charge separation in fullerene-based dye-sensitized solar cells is crucial for the development of photovoltaic devices. We investigate here how the driving force of the charge separation process in conjugates of M@C80 (M=Sc3N, Sc3CH, Sc3NC, Sc4O2, and Sc4O3) with triphenylamine (TPA) depends on the nature of the metal cluster. Both singlet and triplet excited-state electron-transfer reactions are considered. These results based on TD-DFT calculations demonstrate that the driving force of charge separation in TPA-M@C80 can be tuned well by varying the structure of the metal cluster encapsulated inside the fullerene cage
We are grateful for financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) (Projects CTQ2014-54306-P and CTQ2015-69363-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). J.P.M. acknowledges the Mexican National Council of Science and Technology (CONACYT) for his PhD fellowship (register/application number 217067/312543)
Document access: http://hdl.handle.net/2072/270492
Language: eng
Publisher: Wiley
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Fullerenes
Ful·lerens
Title: The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes
Type: info:eu-repo/semantics/article
Repository: Recercat

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