在Hf0.5Zr0.5O2薄膜中,通过补充红外光谱学和Ab Initio超级细胞模拟进行晶体相的量化
Rebecca Cervasio1, Emilie Amzallag2, Marine Verseils1
1L'Orme des Merisiers, Synchrotron SOLEIL, Saint-Aubin BP 48, 91192 Gif-sur-Yvette Cedex, France.
ACS applied materials & interfaces
|January 12, 2024
概括
使用远红外光谱学和DFT模拟研究了氧化 (HZO) 铁电薄膜. 这项研究确定了不同HZO晶相的红外信号,有助于开发先进的电子设备.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 纳米技术纳米技术
背景情况:
- 氧化 (HZO) 是小型电子设备的有希望的无铁电材料.
- 了解超薄HZO薄膜中的铁电的起源对于设备优化至关重要.
- HZO薄膜可以存在于各种晶体相,包括单临床,四角形和极端正方形.
研究的目的:
- 用远红外 (FIR) 光谱学研究HZO薄膜中的铁电的起源.
- 为了建立不同HZO晶体相的红外特征,特别是极极或形相.
- 为了将薄膜厚度和相组合与铁电性质相关联.
主要方法:
- 制造HZO薄膜,厚度在10至52纳米之间.
- 远红外 (FIR) 对HZO膜的光谱测量.
- 密度功能理论 (DFT) 模拟使用超细胞方法来建模HZO晶体结构并预测红外光谱.
- 克拉默斯-克罗尼格受约束的变化适配,以提取光学函数和介电常数.
主要成果:
- 在实验FIR光谱和DFT模拟光谱之间达成了很好的协议,使频段分配成为可能.
- 对于单临床,四边形和极端正方形HZO阶段,确定了明显的红外信号.
- 该研究量化了不同厚度的HZO薄膜中不同晶体结构的百分比.
- 来自光学函数的静电介电常数与理论和报告值一致.
结论:
- 在FIR光谱和DFT模拟的组合提供了一个强大的工具来表征HZO薄膜.
- 极极合相被确定为HZO中铁电的关键贡献者.
- 这项工作提供了一种方法来量化HZO中的相组合,这对于设计下一代铁电器件至关重要.
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