First-Principles Molecular Dynamics Simulations on Water–Solid Interface Behavior of H<sub>2</sub>O-Based Atomic Layer Deposition of Zirconium Dioxide

First-Principles Molecular Dynamics Simulations on Water–Solid Interface Behavior of H<sub>2</sub>O-Based Atomic Layer Deposition of Zirconium Dioxide

As an important inorganic material, zirconium dioxide (ZrO<sub>2</sub>) has a wide range of applications in the fields of microelectronics, coating, catalysis and energy. Due to its high dielectric constant and thermodynamic stability, ZrO<sub>2</sub> can be used as dielectri...

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Bibliographic Details
Main Authors: Rui Xu, Zhongchao Zhou, Yingying Wang, Hongping Xiao, Lina Xu, Yihong Ding, Xinhua Li, Aidong Li, Guoyong Fang
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Nanomaterials
Subjects:
zirconium dioxide (ZrO<sub>2</sub>)
H<sub>2</sub>O-based atomic layer deposition (H<sub>2</sub>O-based ALD)
water–solid interface reaction
first-principles molecular dynamics (FPMD)
density functional theory (DFT)
Online Access:https://www.mdpi.com/2079-4991/12/24/4362

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https://www.mdpi.com/2079-4991/12/24/4362

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