Title:
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The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes
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Author:
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Martínez López, Juan Pablo; Solà i Puig, Miquel; Voityuk, Alexander A.
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Other authors:
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Ministerio de Economía y Competitividad (Espanya); Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca |
Abstract:
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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 |
Abstract:
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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) |
Subject(s):
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-Funcional de densitat, Teoria del -Density functionals -Fullerenes -Ful·lerens |
Rights:
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Tots els drets reservats
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Document type:
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Article Article - Accepted version |
Published by:
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Wiley
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