Theoretical Study of the Reaction Mechanism Ba, Ti, O in the Early Growth of BTO Thin Films

Abstract

We use the DMol3 program based on density functional theory(DFT) to clarify the processes of microcosmic reactions and the particle states in the early growth of BaTiO3 (BTO) thin films. This research is important for optimal preparation and structure control of BTO thin films. After designing and optimizing some possible intermediate states, we find that the molecules may serve as nucleation sites for BTO growth. This occurs by combining TiO2 with BaO molecules to form BaTiO3 with the G conformation, which is similar to a quarter of a BTO unit cell. By virtue of understanding these mechanisms, perovskite-structured BTO thin films are formed.