Fig. 2. Reorganization energy of Y6, Qx-1, and Qx-2 acceptors.

a Illustration of the related transitions among the ground state (S₀), the lowest singlet excited state (S₁), and the anionic state during the photoelectric conversion processes, taking the acceptor as an example. b The calculated reorganization energies for the mutual transitions between the different electronic states at the level of ωB97XD/6-31G(d,p) with tuned ω values in Y6, Qx-1, and Qx-2 acceptors. c–f Contributions of each vibrational mode to the reorganization energy for the S₁ → S₀ and anion → S₀ transitions of Y6 and Qx-2. Illustration of the displacement vectors for the vibrational normal modes marked by circles (at around 1625 cm⁻¹) and squares (at around 1498 cm⁻¹) are inserted. The length of displacement vectors stands for the magnitude of vibrational strength.