Fig. 4: The electrostatic potential (ESP), Molecular-dynamics simulations, and TDDFT calculations for PM6:BO-EH-SBr and PM6:BO-EH-ABr complexes. | Nature Communications

Fig. 4: The electrostatic potential (ESP), Molecular-dynamics simulations, and TDDFT calculations for PM6:BO-EH-SBr and PM6:BO-EH-ABr complexes.

From: On the role of asymmetric molecular geometry in high-performance organic solar cells

Fig. 4

a The ESP distribution images of five fragment structures. b Intermolecular stacking configurations of the complexes with side chains. c ESP values of two atoms on three fragments. d Interaction energy, and e contact probability. f–h The distribution of CT energy of donor PM6 with end groups (A1, A2) of different acceptors.

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