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 | |
| Publication status | Published - Aug 25 2015 |
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ASJC Scopus subject areas
- Materials Chemistry
- Chemical Engineering(all)
- Chemistry(all)
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(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 journal › Article
}
TY - JOUR
T1 - (CaO)(FeSe)
T2 - A Layered Wide-Gap Oxychalcogenide Semiconductor
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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U2 - 10.1021/acs.chemmater.5b02164
DO - 10.1021/acs.chemmater.5b02164
M3 - Article
VL - 27
SP - 5695
EP - 5701
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 16
ER -