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Wiley, Chemistry - A European Journal, 48(22), p. 17305-17310

DOI: 10.1002/chem.201603504



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

Journal article published in 2016 by Juan Pablo Martínez, Miquel Solà i. Puig ORCID, Alexander A. Voityuk ORCID
This paper is available in a repository.
This paper is available in a repository.

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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 ; 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)