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Y6 (BTP‐4F) is one of the novel non‐fullerene acceptors and its photo‐physics significantly affects the efficiency of organic solar cells. Here, the photo‐induced energy and charge transfer (CT) dynamics in four typical dimers (Y, C, S1, and S2)‐TYPE from Y6 films are revealed by combining electronic structure theory calculations, rate theories, and quantum dynamics simulations. The rate theories...