Fig. 6: DFT simulations for single molecule/cluster structures. | Nature Communications

Fig. 6: DFT simulations for single molecule/cluster structures.

From: Octupole moment driven free charge generation in partially chlorinated subphthalocyanine for planar heterojunction organic photodetectors

Fig. 6

a Single molecule DFT calculations of the octupole moment (in the π-π stacking direction) of Cl6-SubPc, the donor molecule (MPTA) and other common non-fullerene acceptors. The inset shows top and side views of the electrostatic potential distribution in Cl6-SubPc which generate its high octupole moment. b Illustration of the amorphous structure determined from molecular dynamics (MD) simulations for 1000 molecules of Cl6-SubPc. c Two of the 200 different clusters of Cl6-SubPc’s were randomly sampled from the structure in (b) for calculation of molecular energetics. Green, blue, grey, and light green balls indicate chlorine (Cl), nitrogen (N), carbon (C), and boron (B) atoms of Cl6-SubPc respectively. d HOMO energy level distributions of the central Cl6-SubPc’s in each cluster calculated without/with inclusion of the partial charges associated with Cl6-SubPc’s high octupole moment.

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