Theoretical Understanding of the In-plane Tensile Strain Effects on Enhancing the Ferroelectric Performance of Hf0.5Zr0.5O2 and ZrO2 Thin Films

IF 5.8 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Nanoscale Pub Date : 2024-11-12 DOI:10.1039/d4nr03333g
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Cheol Seong Hwang, Jung-Hae Choi
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Abstract

The in-plane tensile strain was reported to enhance the ferroelectricity of Hf1-xZrxO2 thin films by promoting the formation of the polar orthorhombic (PO-) phase. However, its origin remains yet to be identified unambiguously, although the stain-related thermodynamic stability variation was reported. This work explores the kinetic effects that have been overlooked to provide a precise answer to the problem, supplementing the thermodynamic calculations. The in-plane strain-dependent phase fractions were identified by calculating the relative influences of thermodynamic factor (Boltzmann distribution of free energies of polymorphs) and kinetic factor (transition rate between polymorphs using the Johnson-Mehl-Avrami equation). The monoclinic (M-) phase constitutes the ground state under almost all conditions. However, its formation is kinetically suppressed by the high activation barrier for the transition from the tetragonal (T-) phase. In contrast, the PO-phase formation is dominated by thermodynamic effects and is promoted under in-plane tensile strain due to the energetic stabilization of the PO-phase, while the T- to PO-phase transition is kinetically probable due to a low activation barrier. The in-plane tensile strain also lowers the activation barrier of TM, hence, the optimal tensile strain for the PO-phase formation varies by thermal conditions. The remanent polarization was calculated using spontaneous polarization and the PO-phase fraction. The in-plane tensile strain of 2~2.5% and moderate annealing at approximately 700 K are optimum for increasing ferroelectricity by 34% in Hf0.5Zr0.5O2 and 106% in ZrO2 along <111> orientation.
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从理论上理解面内拉伸应变对提高 Hf0.5Zr0.5O2 和 ZrO2 薄膜铁电性能的影响
据报道,面内拉伸应变通过促进极性正交(PO-)相的形成,增强了 Hf1-xZrxO2 薄膜的铁电性。然而,尽管与染色相关的热力学稳定性变化已有报道,但其起源仍有待明确确定。这项研究探索了被忽视的动力学效应,为这一问题提供了精确的答案,并对热力学计算进行了补充。通过计算热力学因子(多晶体自由能的波尔兹曼分布)和动力学因子(使用约翰逊-梅尔-阿夫拉米方程计算多晶体之间的转变速率)的相对影响,确定了平面内随应变变化的相分数。在几乎所有条件下,单斜(M-)相都是基态。然而,由于从四方(T-)相过渡的活化势垒较高,其形成在动力学上受到抑制。与此相反,PO 相的形成主要受热力学效应的影响,在平面拉伸应变下,由于 PO 相的能量稳定化,PO 相的形成被促进,而 T 相向 PO 相的转变由于活化势垒较低,在动力学上是可能的。面内拉伸应变也降低了 TM 的活化势垒,因此 PO 相形成的最佳拉伸应变因热条件而异。利用自发极化和 PO 相分数计算了剩电位极化。在 Hf0.5Zr0.5O2 和 ZrO2 中,2~2.5% 的面内拉伸应变和大约 700 K 的适度退火是提高铁电性的最佳条件,分别提高了 34% 和 106%。
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来源期刊
Nanoscale
Nanoscale CHEMISTRY, MULTIDISCIPLINARY-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
12.10
自引率
3.00%
发文量
1628
审稿时长
1.6 months
期刊介绍: Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers.Highly interdisciplinary, this journal appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics.
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