Quantum mechanical study of charge injection at the interface of polyethylene and platinum

Abstract

Charge injection at a polyethylene/platinum interface is studied through use of density functional theory (DFT). Various crystal orientations at the interface hetero-structure are considered. The computed minimum barriers for electrons and hole injection at an impurity free interface are 3.15 and 2.62 eV, respectively. The work demonstrates that chemical impurities play an important role in the injection process. Impurity states, such as those of carbonyl, can reduce the effective barriers to charge injection to about 1.0 eV.