Stability of ferroelectric and antiferroelectric hafnium-zirconium oxide thin films

被引：23

作者：

Chae, Kisung ^{[1
,2
]}

Hwang, Jeongwoon ^{[2
,3
]}

Chagarov, Evgueni ^{[1
]}

Kummel, Andrew ^{[1
]}

Cho, Kyeongjae ^{[2
]}

机构：

[1] Univ Calif San Diego, Dept Chem & Biochem, 9500 Gilman Dr, La Jolla, CA 92093 USA

[2] Univ Texas Dallas, Dept Mat Sci & Engn, 800 W Campbell Rd, Richardson, TX 75080 USA

[3] Chonnam Natl Univ, Dept Phys Educ, 77 Yongbong Ro, Gwangju 61186, South Korea

来源：

JOURNAL OF APPLIED PHYSICS | 2020年 / 128卷 / 05期

基金：

新加坡国家研究基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; PHASE; PRESSURE; ZRO2;

D O I：

10.1063/5.0011547

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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.

引用

页数：9

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