Raman Spectroscopy as a Key Method to Distinguish the Ferroelectric Orthorhombic Phase in Thin ZrO2-Based Films

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung



Inducing and detecting the polar orthorhombic phase are crucial for the establishment of ferroelectricity in HfO 2- and ZrO 2-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 ZrO 2. 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.


Seiten (von - bis)1-7
FachzeitschriftPhysica Status Solidi - Rapid Research Letters
PublikationsstatusVeröffentlicht - 8 Jan. 2022

Externe IDs

Scopus 85122937776
unpaywall 10.1002/pssr.202100589
Mendeley 7f43e2f5-b6fb-3e7a-a3e8-ab10c7416666
ORCID /0000-0003-3814-0378/work/142256125



  • crystalline phases, ferroelectricity, phase transition, Raman spectroscopy, zirconium oxide