(CaO)(FeSe): A Layered Wide-Gap Oxychalcogenide Semiconductor

Fei Han, Di Wang, Christos D. Malliakas, Mihai Sturza, Duck Young Chung, Xiangang Wan, Mercouri G. Kanatzidis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) Å, b = 3.8802(8) Å, c = 13.193(3) Å. The unique structure of (CaO)(FeSe) is built up of a quasi-two-dimensional network of corrugated infinite layers of corner-shared FeSe2O2 tetrahedra that extend in the ab plane. The corrugated layers composed of corner-shared FeSe2O2 tetrahedra stack along the c axis with Ca2+ cations sandwiched between the layers. Optical spectroscopy and resistivity measurements reveal semiconducting behavior with an indirect optical band gap of around 1.8 eV and an activation energy of 0.19(1) eV. Electronic band structure calculations at the density function level predict a magnetic configuration as ground state and confirm the presence of an indirect wide gap in (CaO)(FeSe). (Figure Presented).

Original languageEnglish (US)
Pages (from-to)5695-5701
Number of pages7
JournalChemistry of Materials
Issue number16
StatePublished - Aug 25 2015

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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