Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session U34: Organic Electronics II: Charge Transport and Theory
2:30 PM–5:30 PM,
Thursday, March 5, 2020
Room: 506
Sponsoring
Units:
DPOLY FIAP DMP
Chair: Stephanie Lee, Stevens Inst of Tech
Abstract: U34.00002 : The rationale behind the acceptor-donor-acceptor chemical design of non-fullerene acceptors*
Presenter:
Anastasia Markina
(Theory Group, Max Planck Institute for Polymer Research)
Authors:
Anastasia Markina
(Theory Group, Max Planck Institute for Polymer Research)
Frederic Laquai
(Solar Center, King Abdullah University of Science and Technology)
Denis Andrienko
(Theory Group, Max Planck Institute for Polymer Research)
We show that the driving force of the excited-to-CT state transition comes from a stronger dielectric stabilization of charges compared to the localized excited state. CT-to-CS transition is driven by the gradient of the acceptor concentration, which bends the electrostatic potential, helping to overcome the Coulomb binding of the CT state. Both effects depend on the related molecular quadrupole moments and their long-range contribution to the solid-state ionization energies and electron affinities.
The results are supported by simple lattice models, as well as atomistic-level descriptions performed for a number of solar cells based on the polymer donor PCE10 and small molecule NFAs. These include IEICO, IEICO-4F, IEICO-4Cl, O-IDTBR, O-IDTBCN, ITIC, ITIC-4F, ITIC-4Cl. The present study suggests several design rules for NFAs with efficient charge separation in photovoltaic applications.
*AM acknowledges support from the Alexander von Humboldt foundation.
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