First-Principles Molecular Dynamics Simulations on Water–Solid Interface Behavior of H2O-Based Atomic Layer Deposition of Zirconium Dioxide

ABSTRACT: As an important inorganic material, zirconium dioxide (ZrO2) has a wide range of applications in the fields of microelectronics, coating, catalysis and energy. Due to its high dielectric constant and thermodynamic stability, ZrO2 can be used as dielectric material to replace traditional silicon dioxide. Currently, ZrO2 dielectric films can be prepared by atomic layer deposition (ALD) using water and zirconium precursors, namely H2O-based ALD. Through density functional theory (DFT) calculations and first-principles molecular dynamics (FPMD) simulations, the adsorption and dissociation of water molecule on the ZrO2 surface and the water–solid interface reaction were investigated. The results showed that the ZrO2 (111) surface has four Lewis acid active sites with different coordination envi

SUBMITTER: Xu R 

PROVIDER: S-EPMC9783483 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature