Semiconducting Transition-Metal Oxides Based on D5 Cations: Theory for MnO and Fe2O3

Haowei Peng, Stephan Lany

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74 Scopus Citations

Abstract

Transition-metal oxides with partially filled d shells are typically Mott or charge-transfer insulators with notoriously poor transport properties due to large effective electron/hole masses or due to carrier self-trapping. Employing band-structure calculations and ab initio small-polaron theory for MnO and Fe 2O 3, we explore the potential of d5 oxides for achieving desirable semiconducting properties, e.g., in solar energy applications. The quantification of self-trapping energies and the trends with the coordination symmetry suggest strategies to overcome the main bottlenecks, i.e., the tendency for self-trapping of holes due to Mn(II) and of electrons due to Fe(III).

Original languageAmerican English
Article number201202
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number20
DOIs
StatePublished - 17 May 2012

NREL Publication Number

  • NREL/JA-5900-53945

Keywords

  • semiconducting
  • solar energy
  • transition-metal (TM) oxides

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