title: The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes.
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@C80can be tuned well by varying the structure of the metal cluster encapsulated inside the fullerene cage.
authors: Institut de Química Computacional i Catàlisi and Departament de Química, Campus de Montilivi, 17003, Girona, Catalonia, Spain.
authors: Juan Pablo
authors: JP
authors: Martínez
authors: Institut de Química Computacional i Catàlisi and Departament de Química, Campus de Montilivi, 17003, Girona, Catalonia, Spain.
authors: Miquel
authors: http://orcid.org/0000-0002-1917-7450
authors: M
authors: Solà
authors: Institut de Química Computacional i Catàlisi and Departament de Química, Campus de Montilivi, 17003, Girona, Catalonia, Spain.|ICREA, Pg. Lluís Companys 23, 08010, Barcelona, Catalonia, Spain.
authors: Alexander A
authors: http://orcid.org/0000-0001-6620-4362
authors: AA
authors: Voityuk
keywords: charge separation; density functional calculations; dye-sensitized solar cells; endohedral metallofullerenes; metal clusters