Hole mobility in amorphous polyethylene - Impact of intra-chain electronic coupling

Experimental results indicate that electrical conductivity in polyethylene depend on the morphology. In order to simulate mobility in polyethylene the morphology need to be included implicitly or explicitly. To include the morphology explicitly in atomic scale simulation of mobility the charge transport along the chain need to described. Marcus theory can be used to describe the hopping process. Here a ghost atom model was used to calculate electronic coupling both along and between chains. A factor 10 difference was seen between intra-chain electronic coupling obtained here compared to previous results. However, the charge transport in amorphous polyethylene was primarily limited by the inter-chain electronic coupling.