Density Functional Analysis of Chemical Impurities in Dielectric Polyethylene

The effect of various chemical impurities in polyethylene on the electronic structure, trap depths, electron density, interchain interaction, etc. has been studied through the use of density functional theory. Quantum mechanical description of chemical impurity states is provided. The estimated depth of deep traps introduced directly by impurities and shallow traps introduced indirectly by impurity induced local disorder are in agreement with experimental estimates in the literature.