First-principles study of aluminum-polyethylene interfaces

The ideal interfaces of aluminum with different configurations of polyethylene were studied through first principles calculations based on density functional theory. The theoretical vacuum energy shift caused by interfacial dipole moments agrees well with experimental result for Al-tetratetracontane (TTC, n-CH₃(CH₂)₄₂CH₃) interface. Although the interfacial dipole moments are considered, the calculated charge injection barriers are still higher than the experimental barriers. The reason is likely that chemical defects exist at the interface but are not included in this work.