(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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
Pages (from-to)5695-5701
Number of pages7
JournalChemistry of Materials
Volume27
Issue number16
DOIs
Publication statusPublished - Aug 25 2015

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Optical band gaps
Band structure
Probability density function
Ground state
Cations
Iron
Activation energy
Positive ions
Semiconductor materials
Optical spectroscopy

ASJC Scopus subject areas

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

Cite this

Han, F., Wang, D., Malliakas, C. D., Sturza, M., Chung, D. Y., Wan, X., & Kanatzidis, M. G. (2015). (CaO)(FeSe): A Layered Wide-Gap Oxychalcogenide Semiconductor. Chemistry of Materials, 27(16), 5695-5701. https://doi.org/10.1021/acs.chemmater.5b02164

(CaO)(FeSe) : A Layered Wide-Gap Oxychalcogenide Semiconductor. / Han, Fei; Wang, Di; Malliakas, Christos D.; Sturza, Mihai; Chung, Duck Young; Wan, Xiangang; Kanatzidis, Mercouri G.

In: Chemistry of Materials, Vol. 27, No. 16, 25.08.2015, p. 5695-5701.

Research output: Contribution to journalArticle

Han, F, Wang, D, Malliakas, CD, Sturza, M, Chung, DY, Wan, X & Kanatzidis, MG 2015, '(CaO)(FeSe): A Layered Wide-Gap Oxychalcogenide Semiconductor', Chemistry of Materials, vol. 27, no. 16, pp. 5695-5701. https://doi.org/10.1021/acs.chemmater.5b02164
Han F, Wang D, Malliakas CD, Sturza M, Chung DY, Wan X et al. (CaO)(FeSe): A Layered Wide-Gap Oxychalcogenide Semiconductor. Chemistry of Materials. 2015 Aug 25;27(16):5695-5701. https://doi.org/10.1021/acs.chemmater.5b02164
Han, Fei ; Wang, Di ; Malliakas, Christos D. ; Sturza, Mihai ; Chung, Duck Young ; Wan, Xiangang ; Kanatzidis, Mercouri G. / (CaO)(FeSe) : A Layered Wide-Gap Oxychalcogenide Semiconductor. In: Chemistry of Materials. 2015 ; Vol. 27, No. 16. pp. 5695-5701.
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