(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.

doi:10.1021/acs.chemmater.5b02164

Title: (CaO)(FeSe): A layered wide-gap oxychalcogenide semiconductor

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Abstract

A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9175(12) Å, b = 3.8797(8) Å, c = 13.170(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 FeSe₂O₂ layers 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. Furthermore, 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).

Authors:

Han, Fei ^[1]; Wang, Di ^[2]; Malliakas, Christos D. ^[3]; Sturza, Mihai ^[1]; Chung, Duck Young ^[1]; Wan, Xiangang ^[2]; Kanatzidis, Mercouri G. ^[3]

Argonne National Lab. (ANL), Argonne, IL (United States)
Nanjing Univ., Nanjing (China)
Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)

Publication Date:: Mon Jul 20 00:00:00 EDT 2015

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1354773

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 27; Journal Issue: 16; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Han, Fei, Wang, Di, Malliakas, Christos D., Sturza, Mihai, Chung, Duck Young, Wan, Xiangang, and Kanatzidis, Mercouri G. (CaO)(FeSe): A layered wide-gap oxychalcogenide semiconductor.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.chemmater.5b02164.

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                    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.  United States.  https://doi.org/10.1021/acs.chemmater.5b02164

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                    Han, Fei, Wang, Di, Malliakas, Christos D., Sturza, Mihai, Chung, Duck Young, Wan, Xiangang, and Kanatzidis, Mercouri G. Mon .  
"(CaO)(FeSe): A layered wide-gap oxychalcogenide semiconductor".  United States.  https://doi.org/10.1021/acs.chemmater.5b02164.  https://www.osti.gov/servlets/purl/1354773.

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@article{osti_1354773,

  title        = {(CaO)(FeSe): A layered wide-gap oxychalcogenide semiconductor},

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

  abstractNote = {A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9175(12) Å, b = 3.8797(8) Å, c = 13.170(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 FeSe2O2 layers 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. Furthermore, 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).},

  doi          = {10.1021/acs.chemmater.5b02164},

  journal      = {Chemistry of Materials},

  number       = 16,

  volume       = 27,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2015},

  month        = {Mon Jul 20 00:00:00 EDT 2015}

}

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