Molecular scale simulation of hole mobility and current densities in amorphous tridecane

The hole mobility of amorphous tridecane (a model of amorphous polyethylene) is simulated using a parameter-free approach which combines density functional theory, molecular dynamics and kinetic Monte Carlo methods. We observe large variations of the current density in the samples, typical to materials with large energetic disorder. The obtained mobility values are of the same order of magnitude as the highest experimentally reported values. By introducing carbonyl groups, we assess the effect of material oxidation and find that the mobility is reduced by an order of magnitude already at moderate concentrations of these groups.