Unraveling the complexation effect of electron transporting materials with Liq on the charge transport properties: A theoretical perspective

초록

The effect of coordinated structures of electron transporting materials (ETMs) with lithium quinolate (Liq) on charge transport characteristics was theoretically investigated. The reorganization energies of holes (λh) and electrons (λe) of ETM-Liq simultaneously increased compared with those of ETMs, indicating that the charge transporting is retarded. Interestingly, λe of ETM-(Liq)n increased, while λh decreased. Regarding transfer integrals for holes (th) and electrons (te), th‘s of T2T-Liq and BPyTP2-Liq were significantly reduced with te of T2T-Liq decreasing tremendously. Consequently, the hopping rates of holes of Liq-complexes were reduced, while that of electrons of BPyTP2-Liq increased and that of T2T-Liq/TSPO1-Liq was reduced. © 2022 Elsevier B.V.

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