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Stability of ferroelectric and antiferroelectric hafnium–zirconium oxide thin films
Journal of Applied Physics ( IF 3.2 ) Pub Date : 2020-08-07 , DOI: 10.1063/5.0011547 Kisung Chae 1, 2 , Jeongwoon Hwang 2, 3 , Evgueni Chagarov 1 , Andrew Kummel 1 , Kyeongjae Cho 2
Journal of Applied Physics ( IF 3.2 ) Pub Date : 2020-08-07 , DOI: 10.1063/5.0011547 Kisung Chae 1, 2 , Jeongwoon Hwang 2, 3 , Evgueni Chagarov 1 , Andrew Kummel 1 , Kyeongjae Cho 2
Affiliation
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.
中文翻译:
铁电和反铁电铪-锆氧化物薄膜的稳定性
铪-锆氧化物 (HZO) 薄膜因其形成铁电 (FE) 和反铁电 (AFE) 氧化物相的能力而受到关注。采用密度泛函理论来阐明 FE HZO 薄膜和 AFE ZrO2 薄膜的稳定机制。FE 正交相主要由合成过程中自发发生的面内拉伸应变稳定,这对 HZO 比 HfO2 更有效。多晶型物的逐层堆叠模型和核矩阵三维模型表明,界面自由能的静电分量在 ZrO2 中 AFE 四方相的形成和“唤醒”效应中起关键作用对于 FE HZO。
更新日期:2020-08-07
中文翻译:
铁电和反铁电铪-锆氧化物薄膜的稳定性
铪-锆氧化物 (HZO) 薄膜因其形成铁电 (FE) 和反铁电 (AFE) 氧化物相的能力而受到关注。采用密度泛函理论来阐明 FE HZO 薄膜和 AFE ZrO2 薄膜的稳定机制。FE 正交相主要由合成过程中自发发生的面内拉伸应变稳定,这对 HZO 比 HfO2 更有效。多晶型物的逐层堆叠模型和核矩阵三维模型表明,界面自由能的静电分量在 ZrO2 中 AFE 四方相的形成和“唤醒”效应中起关键作用对于 FE HZO。