Title Chemical and structural trends in the spin-admixture parameter of organic semiconductor molecules
Date 09.09.2019
Number 57105
Abstract Spin mixing in organic semiconductors is related to spin–orbit coupling (SOC). However, a detailed study analyzing the dependence of the spin-admixture parameter (·) on structural and material parameters is lacking. We systematically study the effect of increasing the atomic weight in molecules and show that · does not change as expected from increasing SOC strengths. The spin admixture measures the SOC of the molecular orbital on which the polaron is localized, and therefore common chemical rules of thumb do not necessarily apply. We explore the material parameters influencing · by evaluating the effect of chemical composition, molecular geometry, and extent of morphological disorder. Finally, we investigate the relation between · and gyromagnetic coupling tensor shifts, which have also been regarded as a measure of SOC. We show that the assumed linear correlation between the two does not hold in general, and it is due to the absence of the magnetic response term in ·. Our results may serve as a guiding tool for tuning · with chemical synthesis.
Publisher Journal of Physical Chemistry C
Citation Journal of Physical Chemistry C 123 (2019) 19112-19118
Authors Chopra, U. ; Egorov, S. A. ; Sinova, J. ; McNellis, E.R.

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