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 (ETMs) withlithium quinolate (Liq)on charge transport characteristics was theoretically investigated.Thereorganization energies of holes(λh)and electrons (λe)ofETM-Liqsimultaneously increased compared with those of ETMs, indicating that the charge transporting is retarded. Interestingly,λeofETM-(Liq)n increased, whileλh decreased. Regarding transfer integrals forholes (th) and electrons (te),th‘s ofT2T-LiqandBPyTP2-Liqwere significantly reduced withteofT2T-Liqdecreasing tremendously.Consequently, the hopping rates of holes of Liq-complexes were reduced, while that of electrons ofBPyTP2-Liqincreased and that ofT2T-Liq/TSPO1-Liqwas reduced.