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Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and

Ruoshui Li1,2, Xuance Jiang1,3, Chenyu Zhou1

  • 1Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, United States of America.

Nanotechnology
|December 20, 2022
PubMed
Summary

High-throughput synthesis of titanium-zinc oxide thin films reveals structure-property relationships. Five distinct phases were identified, enabling continuous tuning of optical properties.

Keywords:
DFT computationcombinatorial thin film synthesishigh-thorough characterizationmultivariate curve resolutionpulsed laser depositionx-ray absorption spectroscopy

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Thin Film Technology

Background:

  • Understanding structure-property relationships in complex metal oxides is crucial for developing new functional materials.
  • High-throughput synthesis and characterization accelerate the discovery of novel material properties.

Purpose of the Study:

  • To demonstrate the discovery of structure-property relationships in thin film alloys of complex metal oxides using high-throughput methods.
  • To explore the properties of binary transition metal oxides (Ti-Zn) as a case study.

Main Methods:

  • Combinatorial thin film synthesis of Ti-Zn oxides using pulsed laser deposition with a continuously varying Ti:Zn ratio.
  • Spatially resolved characterization including X-ray Absorption Near Edge Structures (XANES), X-ray Fluorescence (XRF), X-ray Diffraction, and Spectroscopic Ellipsometry.
  • Multivariate Curve Resolution Analysis (MCR) applied to XANES spectral series, constrained by other characterization data.
  • First-principles computations based on Density Functional Theory (DFT).

Main Results:

  • Five distinguishable phases in Ti-Zn oxide thin films were resolved as a function of Ti:Zn ratio.
  • Observed properties of each phase were correlated with structural and spectral characteristics of crystalline polymorphs.
  • Continuous tuning of the optical absorption edge was achieved, including the observation of negative optical bowing.
  • Structure-property relationships were successfully established for the Ti-Zn oxide system.

Conclusions:

  • High-throughput synthesis and characterization are effective for discovering structure-property relationships in complex oxide thin films.
  • The identified phases and their properties provide a foundation for tuning the functional characteristics of Ti-Zn oxides.
  • The study exemplifies the power of integrated computational and experimental approaches in materials discovery.