Theoretical investigation of growth mode for oxidation resistance copper film*

Copper is a critical material for quantum electronics, semiconductor industry, and modern electronics, but oxidation and corrosion limit its application. First-principles total-energy calculations based on density functional theory is used to investigate the diffusion of single and clusters of copper atoms in alumina. The exchange-correlation energy is described by the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) and projected augmented wave (PAW) method is employed. Our calculation of diffusion of single copper and clusters of copper atoms on an Al-terminated surface agrees with the experimentally observed new growth mechanism for the preparation of metal films with atomically flat surfaces. Moreover, atomically flat Cu(111) without multi-atomic step edge is oxidation resistant