Structure and Physical Properties of the Polar Oxysulfide CaZnOS

CaOFeS is a semiconducting oxysulfide with polar layered triangular structure. Here a comprehensive theoretical study has been performed to reveal its physical properties, including magnetism, electronic structure, phase transition, magnetodielectric effect, as well as optical absorption. Our calculations confirm the Ising-like G-type antiferromagnetic ground state driven by the next-nearest neighbor exchanges, which breaks the trigonal symmetry and is responsible for the magnetodielectric effect driven by exchange striction. In addition, a large coefficient of visible light absorption is predicted, which leads to promising photovoltaic effect with the maximum light-to-electricity energy conversion efficiency up to 24.2%.

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“…For example, CaOM S (M =Fe, Zn) forms layered triangular lattice [10][11][12][13]. As sketched in Fig.…”

Section: Introductionmentioning

confidence: 99%

Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS

Zhang

Lin

Zhang

et al. 2017

Phys. Rev. Materials

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“…16) It shows a polar non-centrosymmetric structure, which is quite different from BaZnOS. Due to this special crystal structure, electric potential was easy to be generated from CaZn 0.99 Mn 0.01 OS under the load, result in more intense ML intensity than BaZn 0.99 Mn 0.01 OS.…”

Section: Resultsmentioning

confidence: 96%

“…16) If ML performance can be developed from MZnOS (M = Ca, Ba) matrix material, it should be a novel smart-material to realize sensing and actuating through physical interactions according to the electro-mechano-optical conversions.…”

Section: Introductionmentioning

confidence: 99%

Mechanoluminescence properties of red-emitting piezoelectric semiconductor MZnOS:Mn<sup>2+</sup> (M = Ca, Ba) with layered structure

Peng

et al. 2016

J. Ceram. Soc. Japan

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We report the red-emitting mechanoluminescence (ML) materials based on the piezoelectric semiconductors MZnOS:Mn 2+ (M = Ca, Ba) synthesized by solid-state reaction. Both of the CaZnOS:Mn 2+ and BaZnOS:Mn 2+ show red light emission upon the compressive load, and the CaZnOS:Mn 2+ emits a more intense red ML light at the same condition. We propose it should be considered to the polar non-centrosymmetric crystal structure of CaZnOS.

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“…46 The structure consists of layers of ZnOS 3 tetrahedra linked via corner sharing between all three S 2À anions with Ca 2+ occupying distorted octahedral sites to give CaS 3 O 3 units. This unusual structure is noncentrosymmetric, space group P6 3 mc, and shows an efficiency for second harmonic generation of ca.…”

Section: Annumentioning

confidence: 99%

New compounds and structures in the solid state

Cussen

2009

Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem.

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This chapter reviews the 2007 literature on new compounds and structures in the solid state. HighlightsMany of the highlights of solid state chemistry that were reported in the literature during 2007 arise from studies of structures of surprising simplicity or else from astonishingly complex problems that are at the limits of the analytical techniques. A striking example of the former is the report of the binary compound ReB 2 that can be prepared by direct combination of the elements in a sealed tube. The hardness of this apparently simple material is second only to diamond. Similarly the rutile structure of TcO 2 has been described for the first time and an important chemical consideration of the effect cation doping of Zintl phases has been described. The use of topotactic modification has yielded many new mixed-metal oxides and chalcogenides of increasing complexity, with several new anion-or cation-ordering schemes being observed, as well as stabilising the remarkable perovskite-related phase SrFeO 2 . Complexity has also been a feature of both intermetallic phases and zeolites. The former are exemplified by the 433 000 Å 3 unit cell volume of a new phase in the Li/Na/Ba system whilst the latter are represented by the 24-topologically distinct Si atoms observed in the structure of the industrially-important zeolite IM-5. OxidesThe b-emitter 99 Tc is a long-lived isotope but despite a half life of 2.12 Â 10 5 years the oxide chemistry of technetium has been relatively neglected and the crystal structure of the black binary phase TcO 2 has not previously been reported. Neutron powder diffraction has been employed to complement existing X-ray absorption studies of this compound. Thus the last unknown structure of a simple transition metal oxide has been identified as possessing a distorted rutile arrangement. 1 This compound crystallises in the space group P2 1 /c with lattice parameters (a = 5.6891(1), b = 4.7546(1), c = 5.5195(1) Å and b = 121.453(1)1) in reasonable agreement with a previous indexing of X-ray diffraction data. The rarity of structural studies of technetium compounds is illustrated by necessity of improving the estimated neutron scattering length of 99 Tc from 6.8 fm to 6.00(3) fm. The distortion of the structure is largely invariant at temperatures down to 15 K and arises from Tc-Tc bonding between the edge-sharing TcO 6 octahedra in the

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Structure and Physical Properties of the Polar Oxysulfide CaZnOS

Cited by 127 publications

References 19 publications

Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS

Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS

Mechanoluminescence properties of red-emitting piezoelectric semiconductor MZnOS:Mn<sup>2+</sup> (M = Ca, Ba) with layered structure

New compounds and structures in the solid state

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