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

[Display omitted] • Density functional theory calculations were performed to understand the charge transport property of Liq-mixed ETL matrix. • The stabilization energy calculations revealed that forming the ETL-Liq complex is favorable. • The co-deposition of Liq in ETL matrix generally weakens the charge transport property via forming an ETL-Liq complex. The effect of coordinated structures of electron transporting materials (ETM s) with lithium quinolate (Liq) on charge transport characteristics was theoretically investigated. The reorganization energies of holes (λ h) and electrons (λ e) of ETM - Liq simultaneously increased compared with those of ETMs, indicating that the charge transporting is retarded. Interestingly, λ e of ETM -(Liq) n increased, while λ h decreased. Regarding transfer integrals for holes (t h) and electrons (t e), t h 's of T2T - Liq and BPyTP2 - Liq were significantly reduced with t e 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. [ABSTRACT FROM AUTHOR]