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

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 FeSe 2O 2 tetrahedra that extend in the ab-plane. The FeSe 2O 2 layers stack along the c-axis with Ca 2+ 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:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [2] ;  [3]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. Nanjing Univ., Nanjing (China)
  3. Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
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)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1354773

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., Web. doi: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. United States. doi:10.1021/acs.chemmater.5b02164.
Han, Fei, Wang, Di, Malliakas, Christos D., Sturza, Mihai, Chung, Duck Young, Wan, Xiangang, and Kanatzidis, Mercouri G.. 2015. "(CaO)(FeSe): A layered wide-gap oxychalcogenide semiconductor". United States. doi:10.1021/acs.chemmater.5b02164. https://www.osti.gov/servlets/purl/1354773.
@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 = {2015},
month = {7}
}