Polytypism in Hexagonal Tungsten Trioxide: Insights from Ab Initio Molecular Dynamics Simulations

Yonghyuk Lee, Taehun Lee, Aloysius Soon

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Temperature-dependent microstructural evolution of hexagonal WO3 (h-WO3) polytypes is explored via ab initio molecular dynamics calculations within the density-functional theory framework. We present simulated finite temperature radial distribution function and X-ray diffraction patterns to reinterpret recent experimental pair distribution function analysis. This work clearly demonstrates that after a more careful analysis of the finite temperature structural properties of h-WO3, an intermediate H1-like structure is predicted at higher temperatures, while the more stable H4 polytype (and not the experimentally suggested H2 polytype) is obtained nearer ambient temperatures. This is further corroborated by our electronic structure analysis which shows that the electronic band gap energy of the ambient temperature H4-like structure agrees much better with the experimentally reported band gap energies.

Original languageEnglish
Pages (from-to)21644-21650
Number of pages7
JournalJournal of Physical Chemistry C
Volume122
Issue number37
DOIs
Publication statusPublished - 2018 Sep 20

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Tungsten
Molecular dynamics
tungsten
molecular dynamics
ambient temperature
Computer simulation
distribution functions
simulation
radial distribution
Temperature
Distribution functions
temperature
Energy gap
diffraction patterns
density functional theory
electronic structure
Microstructural evolution
electronics
Diffraction patterns
Electronic structure

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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abstract = "Temperature-dependent microstructural evolution of hexagonal WO3 (h-WO3) polytypes is explored via ab initio molecular dynamics calculations within the density-functional theory framework. We present simulated finite temperature radial distribution function and X-ray diffraction patterns to reinterpret recent experimental pair distribution function analysis. This work clearly demonstrates that after a more careful analysis of the finite temperature structural properties of h-WO3, an intermediate H1-like structure is predicted at higher temperatures, while the more stable H4 polytype (and not the experimentally suggested H2 polytype) is obtained nearer ambient temperatures. This is further corroborated by our electronic structure analysis which shows that the electronic band gap energy of the ambient temperature H4-like structure agrees much better with the experimentally reported band gap energies.",
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Polytypism in Hexagonal Tungsten Trioxide : Insights from Ab Initio Molecular Dynamics Simulations. / Lee, Yonghyuk; Lee, Taehun; Soon, Aloysius.

In: Journal of Physical Chemistry C, Vol. 122, No. 37, 20.09.2018, p. 21644-21650.

Research output: Contribution to journalArticle

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