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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Short-Range Order in VI3.

Sanja Djurdjić Mijin1, A M Milinda Abeykoon2, Andrijana Šolajić1

  • 1Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia.

Inorganic Chemistry
|October 23, 2020
PubMed
Summary

Vanadium triiodide (VI3) exhibits coexisting short-range ordered P3̅1c and long-range ordered R3̅ crystal phases. This finding, revealed by Raman scattering and X-ray analysis, impacts understanding of low-dimensional magnetism.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid-State Chemistry

Background:

  • Vanadium triiodide (VI3) is a 2D van der Waals material relevant for low-dimensional magnetism research.
  • Understanding its precise crystal structure is crucial for elucidating its magnetic properties.

Purpose of the Study:

  • To investigate the crystal structure of VI3 beyond its average symmetry.
  • To explore the relationship between crystal structure and magnetic phenomena in VI3.

Main Methods:

  • Raman scattering spectroscopy
  • X-ray atomic pair distribution function (X-ray PDF) analysis
  • Density functional theory (DFT) calculations

Main Results:

  • The average crystal structure of VI3 shows R3̅ symmetry.
  • Raman scattering and X-ray PDF analysis reveal the coexistence of short-range ordered P3̅1c and long-range ordered R3̅ phases.
  • A moderate asymmetry in the high-intensity A13 peak suggests potential spin-phonon interactions.

Conclusions:

  • The crystal structure of VI3 is more complex than previously assumed, featuring coexisting phases.
  • The observed structural complexity and potential spin-phonon interactions are key factors for understanding VI3's magnetic behavior.
  • This study provides a foundation for further investigations into the interplay of structure and magnetism in 2D materials.