Electronic and structural properties of the layered SnSb2Te4 semiconductor: Ab initio total-energy and Mössbauer spectroscopy study

Concas, Giulio; Pascale, T.M. de; Garbato, L.; Ledda, F.; Meloni, F.; Rucci, A.; Serra, Marina

doi:10.1016/0022-3697(92)90191-f

Cited by 13 publications

(8 citation statements)

References 11 publications

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“…3. [25][26][27][28][29] The three slabs per unit cell are separated by van der Waals gaps with Te-Te distances (between the atoms A2, cf. ) match well with the simulations (Fig.…”

Section: Resultsmentioning

confidence: 99%

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

et al. 2014

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In the system Ge-Sn-Sb-Te, there is a complete solid solution series between GeSb2Te4 and SnSb2Te4. As Sn2Sb2Te5 does not exist, Sn can only partially replace Ge in Ge2Sb2Te5; samples with 75% or more Sn are not homogeneous. The joint refinement of high-resolution synchrotron data measured at the K-absorption edges of Sn, Sb and Te combined with data measured at off-edge wavelengths unambiguously yields the element distribution in 21R-Ge(0.6)Sn(0.4)Sb2Te4 and 9P-Ge(1.3)Sn(0.7)Sb2Te5. In both cases, Sb predominantly concentrates on the position near the van der Waals gaps between distorted rocksalt-type slabs whereas Ge prefers the position in the middle of the slabs. No significant antisite disorder is present. Comparable trends can be found in related compounds; they are due to the single-side coordination of the Te atoms at the van der Waals gap, which can be compensated more effectively by Sb(3+) due to its higher charge in comparison to Ge(2+). The structure model of 21R-Ge(0.6)Sn(0.4)Sb2Te4 was confirmed by high-resolution electron microscopy and electron diffraction. In contrast, electron diffraction patterns of 9P-Ge(1.3)Sn(0.7)Sb2Te5 reveal a significant extent of stacking disorder as evidenced by diffuse streaks along the stacking direction. The Seebeck coefficient is unaffected by the Sn substitution but the thermal conductivity drops by a factor of 2 which results in a thermoelectric figure of merit ZT = ~0.25 at 450 °C for both Ge(0.6)Sn(0.4)Sb2Te4 and Ge(1.3)Sn(0.7)Sb2Te5, which is higher than ~0.20 for unsubstituted stable layered Ge-Sb-Te compounds.

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“…3. [25][26][27][28][29] The three slabs per unit cell are separated by van der Waals gaps with Te-Te distances (between the atoms A2, cf. ) match well with the simulations (Fig.…”

Section: Resultsmentioning

confidence: 99%

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

et al. 2014

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“…The TI properties observed in A 2 X 3 binary compounds with layered tetradymite-like R m structure [space group (s.g.) 166, Z = 3] have triggered the exploration of ternary BA 2 X 4 compounds based on those materials. ,− These ternary compounds are expected to show richer physics than their binary counterparts, plus the possibility to tune their properties in a finer way by selecting appropriate B atoms. In fact, 3D-TI behavior has been predicted in many BA 2 X 4 compounds, ,− and rhombohedral SnSb 2 Te 4 with layered tetradymite-like structure has been found to be a p -type 3D-TI…”

Section: Introductionmentioning

confidence: 98%

Characterization and Decomposition of the Natural van der Waals SnSb₂Te₄ under Compression

et al. 2020

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High pressure X-ray diffraction, Raman scattering and electrical measurements, together with theoretical calculations, which include the analysis of the topological electron density and electronic localization function, evidence the presence of an isostructural phase transition around 2 GPa, a Fermi resonance around 3.5 GPa and a pressure-induced decomposition of SnSb2Te4 into the high-pressure phases of its parent binary compounds (-Sb2Te3 and SnTe) above 7 GPa. The internal polyhedral compressibility, the behavior of the Raman-active modes, the electrical behavior and the nature of its different bonds under compression have been discussed and compared with their parent binary compounds and with related ternary materials. In this context, the Raman spectrum of SnSb2Te4 exhibits vibrational modes that are associated but forbidden in rocksalt-type SnTe; thus showing a novel way to experimentally observe the forbidden vibrational modes of some compounds. Here, some of the bonds are identified with metavalent bonding, which were already observed in their parent binary compounds. The behavior of SnSb2Te4 is framed within the extended orbital radii map of BA2Te4 compounds, so our results pave the way to understand the pressure behavior and stability ranges of other "natural van der Waals" compounds with similar stoichiometry.

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“…Especially the Sn II compounds show peculiar behavior. To give an example, while SnO with its SnO 4 square pyramids shows pronounced quadrupole splitting, SnTe with the rocksalt structure shows no quadrupole splitting at all [6][7][8]. The gradual change of the quadrupole splitting parameter from SnO to SnTe and the particular isomer shift of the oxide have been studied by 119 Sn Mössbauer spectroscopy by Lefebvre et al [8] and were discussed on the basis of DFT calculations.…”

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confidence: 99%

A ¹¹⁹Sn Mössbauer-spectroscopic characterization of the diamagnetic birefringence material Sn₂B₅O₉Cl

Klenner

Bönnighausen

Guo

et al. 2019

Zeitschrift Für Naturforschung B

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The crystal structure of diamagnetic borate chloride Sn2B5O9Cl exhibits two crystallographically independent tin sites which both show pronounced lone-pair activity of the tin atoms. This is reflected in substantial quadrupole splitting in the 119Sn Mössbauer spectrum. The isomer shifts of 3.887(8) and 4.137(7) mm s−1 clearly indicate divalent tin. In agreement with bond valence calculations, the Sn1 atoms have a lower charge and the higher isomer shift, compatible with a higher electron density at the tin nuclei.

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Electronic and structural properties of the layered SnSb2Te4 semiconductor: Ab initio total-energy and Mössbauer spectroscopy study

Cited by 13 publications

References 11 publications

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

Characterization and Decomposition of the Natural van der Waals SnSb₂Te₄ under Compression

A ¹¹⁹Sn Mössbauer-spectroscopic characterization of the diamagnetic birefringence material Sn₂B₅O₉Cl

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Electronic and structural properties of the layered SnSb2Te4 semiconductor: Ab initio total-energy and Mössbauer spectroscopy study

Cited by 13 publications

References 11 publications

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

Layered germanium tin antimony tellurides: element distribution, nanostructures and thermoelectric properties

Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression

A 119Sn Mössbauer-spectroscopic characterization of the diamagnetic birefringence material Sn2B5O9Cl

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Product

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Characterization and Decomposition of the Natural van der Waals SnSb₂Te₄ under Compression

A ¹¹⁹Sn Mössbauer-spectroscopic characterization of the diamagnetic birefringence material Sn₂B₅O₉Cl