Strategies to suppress cation vacancies in metal oxide alloys: consequences for solar energy conversion

Maytal Caspary Toroker, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


First-row transition metal oxides (TMOs) are promising alternative materials for inexpensive and efficient solar energy conversion. However, their conversion efficiency can be deleteriously affected by material imperfections, such as atomic vacancies. In this work, we provide examples showing that in some iron-containing TMOs, iron cation vacancy formation can be suppressed via alloying. We calculate within density functional theory+U theory the iron vacancy formation energy in binary rock-salt oxide alloys that contain iron, manganese, nickel, zinc, and/or magnesium. We demonstrate that formation of iron vacancies is less favorable if we choose to alloy iron(II) oxide with metals that cannot readily accept vacancy-generated holes, e.g., magnesium, manganese, nickel, or zinc. Since there are less available sites for holes and the holes are forced to reside on iron cations, the driving force for iron vacancy formation decreases. These results are consistent with an experiment observing a sharp drop in cation vacancy concentration upon alloying iron(II) oxide with manganese.

Original languageEnglish (US)
Pages (from-to)5715-5722
Number of pages8
JournalJournal of Materials Science
Issue number17
StatePublished - Sep 12 2015

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Ceramics and Composites
  • Mechanical Engineering
  • Polymers and Plastics
  • General Materials Science
  • Materials Science (miscellaneous)


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