Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors

Oleksandr I. Malyi, Michael T. Yeung, Kenneth R. Poeppelmeier, Clas Persson, Alex Zunger

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


We highlight a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures and use this behavior to select ordered vacancy compounds (OVCs) striking a wanted compromise between carrier concentration, transparency, and phase stability, crucial for transparent conductors (TCs). We show that carriers in the conduction band (CB) of degenerate gapped BaNbO3, Ca6Al7O16, and Ag3Al22O34 compounds can cause a self-regulating instability, whereby cation vacancies form exothermically because a fraction of the CB electrons decays into the hole states formed by such vacancies, and this electron-hole recombination offsets the positive energy associated with vacancy bond breaking. This Fermi level-induced spontaneous non-stoichiometry can lead to the formation of OVCs with different optoelectronic properties and stable in different ranges of chemical potentials. Thus, we demonstrate how a window of opportunity can be determined between opposing tendencies of transparency, conductivity, and stability to design TCs.

Original languageEnglish
Pages (from-to)280-294
Number of pages15
Issue number1
Publication statusPublished - Jul 10 2019


  • MAP 1: Discovery
  • defects
  • electrides
  • non-stoichiometry
  • optical properties
  • ordered vacancy compounds
  • stability
  • transparent conductors

ASJC Scopus subject areas

  • Materials Science(all)

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