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Atomically Defined Templates for Epitaxial Growth of Complex Oxide Thin Films
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Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection.

Hong Ding1, Shyam S Dwaraknath1, Lauren Garten2

  • 1Energy Technologies, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.

ACS Applied Materials & Interfaces
|May 5, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces a computational framework to predict optimal substrates for growing new material polymorphs via epitaxy. The method guides experimental efforts by identifying suitable substrate-film orientations for metastable compounds like VO2.

Keywords:
elastic energyepitaxyheteroepitaxyhomoepitaxysubstrate selectiontopology

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid-State Chemistry

Background:

  • Discovering new material polymorphs is crucial for advancing material properties and applications.
  • Epitaxial growth offers a pathway to stabilize metastable phases, but requires careful selection of substrate materials and orientations.
  • Vanadium dioxide (VO2) exhibits a rich polymorph landscape, making it an ideal system for studying phase stabilization.

Purpose of the Study:

  • To develop and validate a computational framework for predicting optimal substrates for epitaxial growth of new material polymorphs.
  • To guide experimental synthesis of metastable VO2 polymorphs by identifying suitable substrate materials and orientations.
  • To provide a generalizable approach for screening substrates for targeted polymorph stabilization.

Main Methods:

  • Utilizing first-principles calculations to determine formation energies, elastic strain energies, and topological information.
  • Implementing criteria based on lattice matching, energy above hull, geometric unit cell area matching, and strain energy density.
  • Analyzing homostructural and heterostructural growth possibilities on various substrates, particularly TiO2.

Main Results:

  • Homostructural growth of VO2 brookite, columbite, and anatase phases is predicted on corresponding TiO2 planes.
  • A model combining geometric matching and strain energy density qualitatively agrees with experimental observations for known VO2 polymorphs (rutile, A, B).
  • Specific substrate-film orientations are suggested for the heterostructural growth of hypothetical VO2 polymorphs (anatase, brookite, columbite).

Conclusions:

  • The developed computational framework effectively guides the selection of substrates and orientations for epitaxial growth of new material polymorphs.
  • The criteria for interfacial geometric matching and strain energy density are valuable for preliminary guidance in experimental materials stabilization.
  • The screening algorithm, integrated into the Materials Project, will facilitate public access to data for discovering novel materials and polymorphs.