Determination of hole mobility in polyethylene: First principle calculation based on Marcus theory

Although degradation process of polymers is correlated with space charge, there remains a lack of understanding of charge transport phenomena and quantitative estimation of carrier mobility has not yet been accomplished. In this research, hole mobility in polyethylene (PE) is calculated by means of standard density functional theory. It turns out that hole transfer in PE occurs in a “hopping regime”. Moreover, estimated hole mobility is in reasonable agreement with experimental values. In addition, it is implied that the existence of carbonyl defect is likely to increase hole mobility which is consistent with experimental results at least for low density PE.