Quantum Mechanical Studies of Carbonyl Impurities in Dielectric Polyethylene

The effect of carbonyl impurities on the solid state physics of polyethylene has been studied through the use of density functional theory. Impurity formation energy, local physical disorder, effect on polyethylene electronic structure, and enhancement of interchain interaction were determined. Estimates of deep traps introduced directly by carbonyl and shallow traps introduced indirectly by carbonyl induced local disorder are in agreement with experimental data and other computational studies.