Stability of ferroelectric and antiferroelectric hafnium–zirconium oxide thin films

Hafnium–zirconium oxide (HZO) thin films are of interest due to their ability to form ferroelectric (FE) and antiferroelectric (AFE) oxide phases. Density functional theory is employed to elucidate the stabilization mechanisms of both FE HZO thin films and AFE ZrO2 films. The FE orthorhombic phase i...

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Bibliographic Details
Published in:Journal of applied physics 2020-08, Vol.128 (5)
Main Authors: Chae, Kisung, Hwang, Jeongwoon, Chagarov, Evgueni, Kummel, Andrew, Cho, Kyeongjae
Format: Article
Language:English
Subjects:
Antiferroelectricity
Applied physics
Density functional theory
Ferroelectric materials
Free energy
Hafnium oxide
Orthorhombic phase
Tensile strain
Thin films
Three dimensional models
Zirconium dioxide
Zirconium oxides
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Summary:Hafnium–zirconium oxide (HZO) thin films are of interest due to their ability to form ferroelectric (FE) and antiferroelectric (AFE) oxide phases. Density functional theory is employed to elucidate the stabilization mechanisms of both FE HZO thin films and AFE ZrO2 films. The FE orthorhombic phase is primarily stabilized by in-plane tensile strain, which spontaneously occurs during the synthesis process, and this is more effective for HZO than HfO2. Layer-by-layer stack models and core-matrix three-dimensional models of the polymorphs reveal that the electrostatic component of interfacial free energy can play a critical role in the formation of the AFE tetragonal phase in ZrO2 and the “wake-up” effect for FE HZO.
ISSN:0021-8979
1089-7550
DOI:10.1063/5.0011547