2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Jiang, Xuance - Stony Brook University

Title: Uncovering the Structural Characteristics of the Combinatorial Zinc Titanate Thin Film using Multimodal Modeling

Abstract: Zinc titanate is a metal oxide which has promising applications in microwave dielectrics, heterogeneous catalysis, photocatalysis, and energy storage due to its low cost, low toxicity, and good surface properties. However, the properties of the zinc titanate vary on the stoichiometry and different phases in the phase diagram. In order to understand how to control the growth of different phases of zinc titanate, a thin film is grown by combinatorial synthesis method with a monotonically increasing titanium zinc ratio. Multivariate curve resolution (MCR) analysis reveals five phases at different Ti concentration regions, including two known phases - ZnO and TiO2. Three phases remain to be identified that has significant contribution of amorphous structures. We build defect structure models and construct simulated basis for Ti and Zn near edge X-ray absorption spectra. The spectral basis is used to fit the MCR spectral components. By analyzing regression weights on each basis, we identify three phases are comprised of different portion of low energy local motifs in TiZn2O4, TiZnO3, Ti2Zn3O8 compounds and defect structures. We further confirm the low Ti concentration phase as Ti defects in ZnO by analyzing the X-ray diffraction pattern and optical absorption spectra.

Other authors: Li, Ruoshui, Stony Brook University; Zhou, Chenyu, Stony Brook University; Nykypanchuk, Dmytro, Brookhaven National Laboratory; Topsakal, Mehmet, Brookhaven National Laboratory; Hybertsen, Mark, Brookhaven National Laboratory; Stavistki, Eli, Brookhaven National Laboratory; Qu, Xiaohui, Brookhaven National Laboratory; Liu, Mingzhao, Brookhaven National Laboratory; Lu, Deyu, Brookhaven National Laboratory