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



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.