Electron and hole mobility edges in polyethylene from material simulations

We determine the electron and hole mobility edges in amorphous polyethylene (PE) by calculating the boundary between localized and delocalized states in energy space. First, the molecular structure is simulated with molecular dynamics simulations. Then, the electronic structure is calculated with density functional theory. For the calculation of the mobility edge, we use two approaches, the Inverse Participation Ratio, and a new method based on percolation theory. They turn out to provide the same results; the electron and hole mobility edges are <0.05 eV and 0.25 eV away from the respective band edge, respectively. (C) 2014 Elsevier B.V. All rights reserved.