Band gap engineering of MnO via ZnO alloying: A potential new visible-light photocatalyst

Dalal K. Kanan, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


Practical implementation of solar-powered water splitting and CO 2 reduction to fuels requires the discovery of efficient and inexpensive photocatalytic (PC) materials. One possible materials design strategy aims to tune properties of relatively inexpensive transition metal oxide catalysts to increase sunlight absorption while preserving potential redox reactivity. Here we consider MnO for PC use by alloying it with ZnO in solid solutions. A combined density functional theory and GW scheme is used to study the band gap and band edge placements as a function of composition. We predict that alloying MnO with ZnO in varying amounts reduces MnO's band gap for more efficient light absorption while maintaining advantageous band edge placements. The 1:1 alloy of MnO and ZnO is identified as a new (2.6 eV band gap) visible-light-absorbing material with band edges suitably placed with respect to both water-oxidation and CO 2-reduction reactions, making it a compelling candidate for solar PC chemistry.

Original languageEnglish (US)
Pages (from-to)9876-9887
Number of pages12
JournalJournal of Physical Chemistry C
Issue number18
StatePublished - May 10 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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