Multi-scale computational evaluation of hole mobility in amorphous polyethylene

Carrier mobilities in polymeric insulators strongly depend on the morphology of the system. In this study, in order to achieve a comprehensive understanding of hole transfer in PE, we evaluate the hole mobility in amorphous polyethylene (PE) without any ad hoc parameters. We developed a multi-scale computational approach that consists of molecular dynamics simulations, quantum chemical calculations, statistical modeling of polymer chains, and kinetic Monte Carlo simulations. Computed hole mobilities were in good agreement with experimental results. In line with experimental findings, it is shown that hole mobility in the amorphous region is by several orders of magnitude smaller compared to that in the crystalline region, even in the absence of chemical impurities. The results strongly indicated that this is due to the short persistence length of PE chain and large energetic disorder owing to the conformational disorder.