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

AbstractUnderstanding 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.