Amorphous films of tris(8‐hydroxyquinolinato)aluminium: Force‐field, morphology, and charge transport

Abstract

Abstract The effect of the force‐field parameters on the morphology and charge dynamics is assessed for amorphous films of tris(8‐hydroxyquinolinato)aluminium. Two force‐fields are used for non‐bonded parameters, OPLS and Williams 99, whereas bonded interactions are obtained from first‐principles calculations. By comparing densities and glass transition temperatures we conclude that the OPLS‐based force field provides a better description of the amorphous morphology. At the same time, the difference in molecular packing does not significantly affect the distribution of charge hopping rates or charge carrier mobility.