拉曼光谱
正交晶系
铁电性
材料科学
四方晶系
相(物质)
单斜晶系
衍射
薄膜
光谱学
结晶学
分析化学(期刊)
作者
Monica Materano,Peter Reinig,Alfred Kersch,Maxim Popov,Marco Deluca,Thomas Mikolajick,Ulrich Boettger,Uwe Schroeder
标识
DOI:10.1002/pssr.202100589
摘要
Inducing and detecting the polar orthorhombic phase are crucial for the establishment of ferroelectricity in HfO2- and ZrO2-based thin films. Unfortunately, commonly used structural characterization techniques such as grazing incidence angle X-ray diffraction (GIXRD) only partially allow an accurate detection of this crystalline phase, whose characteristic pattern almost coincides with the one of the tetragonal phase. As a consequence, phase determination is commonly based on peak deconvolution tracing the position of the main peak at 2θ values of around 30°, which can be assigned both to the t(101) and the o(111) plane directions and additionally be influenced by mechanical stress in the layers. Alternatively, epitaxial layers are required to differentiate the phase. Herein, using an integrated experimental–computational approach, it is shown how Raman spectroscopy can distinguish between the monoclinic, the tetragonal, and the orthorhombic phase of ZrO2. The Raman spectra calculated from first principles match the experimentally measured data and thus enable an unambiguous phase assignment. Therefore, Raman spectroscopy proves to be a powerful technique for discerning the three main crystalline phases in these materials. As demonstrated by the good agreement between structural and electrical data, it can therefore be used to predict ferroelectricity in the addressed layers.
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