Fig. 2: Understanding of the counterion effects on the energetic disorder of the doped polymers. | Nature Communications

Fig. 2: Understanding of the counterion effects on the energetic disorder of the doped polymers.

From: Counterion docking: a general approach to reducing energetic disorder in doped polymeric semiconductors

Fig. 2

a MD simulation snapshot of the polymer P(PzDPP-2FT) with MtBA+ and HPy+ (bottom) as the counterions. The polymer backbone in the front is highlighted for better contrast. b Energy decomposition analysis (EDA) based on the force field. The electrostatic and van der Waals interactions constitute the total NCIs between 24 polymer chains and 72 counterions within the supercell. Negative values indicate attractive interactions between polymers and counterions. Error bars of interaction energies represent the energy variation during the last 200 ps dynamic simulations. c FWHM of the torsion angle distributions for the dihedral angles DPP-Pz and Pz-2FT. d Orbital localization length of the undoped and counterion-exchanged P(PzDPP-2FT). e Coulomb interaction energies estimated for the polymer-counterion pairs, obtained from MD simulations.

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