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Engineering the molecular structure to optimize the spin Hall signal in organics

In this study, by engineering the molecular structure, we optimize the spin Hall conductivity and the spin Hall angle in organics by more than five and three orders of magnitude, respectively. We identify two important characteristics of organic molecules, namely substitution of heavy elements and the torsion angles between constituent units of the polymer, which have significant effects on the spin Hall signal. These characteristics are directly related to the spin-orbit coupling and the energetic disorder, both of which offer a wide scope of chemical tunability in high-mobility polymers. We compute the spin Hall characteristics for easily synthesized molecules and identify candidates to exhibit the largest spin Hall signals in organic systems, several orders of magnitude larger than previously observed. The present study brings organic spintronics, by introducing polymers with much stronger spin Hall signal, closer to their inorganic counterparts.