First-principles calculations of Schottky barrier height at barium titanate/metal interface

The Schottky barrier (SB) height at insulator/metal interfaces is important for a wide variety of electronic devices. We performed first-principles analysis of the SB formed between BaTiO3 (BTO) and metals with a cubic crystal structure. We found that the barrier height strongly depends on the contact metal and the BTO termination surface. These results were quantitatively understood by analyzing the contributions of the atomic and charge rearrangement at the interfaces. It was also found that when a different metal is substituted for one of the monoatomic Ni layers at the BTO/Ni interface, the SB is significantly influenced by the nature of the substituting metal.