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Phase transformations upon doping in WO3.

Wennie Wang1, Anderson Janotti1, Chris G Van de Walle1

  • 1Materials Department, University of California, Santa Barbara, California 93106-5050, USA.

The Journal of Chemical Physics
|June 10, 2017
PubMed
Summary
This summary is machine-generated.

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High doping levels in tungsten oxide (WO3) induce structural changes to higher symmetry phases. This study attributes these transformations to energy gains from a lowered conduction band, revealed by first-principles calculations.

Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Tungsten oxide (WO3) exhibits various structural phases.
  • Experimental studies show doping induces phase transitions to higher symmetry structures.
  • Understanding these transitions is crucial for WO3 applications.

Purpose of the Study:

  • To investigate the structural phase diagram of WO3 under charge doping.
  • To elucidate the driving forces behind doping-induced structural transformations.
  • To explore the relationship between electronic structure and phase stability.

Main Methods:

  • First-principles calculations using hybrid density functional theory.
  • Systematic exploration of the structural phase diagram as a function of doping.

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  • Energy decomposition analysis into electronic and strain contributions.

    • Main Results:

    • The room-temperature monoclinic phase transitions to orthorhombic, tetragonal, and cubic phases with increasing doping.
    • The structural transformations are driven by a net energy gain.
    • This energy gain originates from a lowering of the conduction band edge on an absolute energy scale.

    Conclusions:

    • Charge doping is an effective method to tune the crystal structure of WO3.
    • The electronic structure, specifically the conduction band position, plays a critical role in phase stability.
    • This work provides fundamental insights into the mechanism of doping-induced phase transitions in WO3.