(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

doi:10.1021/acs.chemmater.5b02164

(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

Northwestern University

Research output: Contribution to journal › Article

8 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 language	English
Pages (from-to)	5695-5701
Number of pages	7
Journal	Chemistry of Materials
Volume	27
Issue number	16
DOIs	https://doi.org/10.1021/acs.chemmater.5b02164
Publication status	Published - Aug 25 2015

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Materials Chemistry

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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

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title = "(CaO)(FeSe): A Layered Wide-Gap Oxychalcogenide Semiconductor",

abstract = "A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. 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).",

author = "Fei Han and Di Wang and Malliakas, {Christos D.} and Mihai Sturza and Chung, {Duck Young} and Xiangang Wan and Kanatzidis, {Mercouri G.}",

year = "2015",

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doi = "10.1021/acs.chemmater.5b02164",

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AU - Han, Fei

AU - Wang, Di

AU - Malliakas, Christos D.

AU - Sturza, Mihai

AU - Chung, Duck Young

AU - Wan, Xiangang

AU - Kanatzidis, Mercouri G.

PY - 2015/8/25

Y1 - 2015/8/25

N2 - 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).

AB - 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).

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