A model Hamiltonian map for organic semiconductor doping regimes.

Authors

Matthew D Too, Nicholas E Jackson

Published in

The Journal of chemical physics. Volume 165. Issue 9. Sep 07, 2026.

Abstract

Molecular doping of organic semiconductors (OSCs) depends on coupled energetic and electronic parameters that control integer charge transfer, charge-transfer complex formation, and double doping. Here, we use exact diagonalization of a coarse-grained Pariser-Parr-Pople-style Hamiltonian to map OSC doping regimes across molecularly tunable parameters: the OSC-dopant energy offset, on-site Hubbard repulsions, intermolecular electronic couplings, and inter-site Coulomb interactions. Minimal two-site, three-site, and extended OSC-aggregate models show that Hubbard repulsion is essential for stabilizing single-polaron states, suppressing bipolaron formation, and enabling double-doped states with charge delocalized across OSC aggregates. In contrast, strong OSC-dopant electronic coupling promotes partial charge-transfer-complex character, while strong OSC-OSC coupling and weak Coulomb binding favor delocalized integer-charge carriers. These results provide a compact theoretical framework for rationalizing and designing OSC-dopant pairs with targeted charge-transfer character and doping efficiency.

PMID:
42678210
Bibliographic data and abstract were imported from PubMed on 01 Sep 2026.

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