Thermoelectric properties of Pnma and R3m GeS and GeSe

Zhang, Min; Flitcroft, Joseph M.; Guillemot, Sophie K.; Skelton, Jonathan M.

doi:10.1039/d3tc02938g

Cited by 4 publications

(2 citation statements)

References 113 publications

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“…The rhombohedral structure of R 3 m -GeSe is derived from the rocksalt structure by a small displacement of the cations from their ideal position. 34 The distortion results in a layered structure of R 3 m -GeSe along the c direction with three short intralayer bonds and three long interlayer bonds for each atom. The structural unit in R 3 m -GeSe that is consistent with type II LRI is also shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

Wu,

Ji,

Ding

et al. 2024

Mater. Horiz.

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Section: Resultsmentioning

confidence: 99%

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

Wu,

Ji,

Ding

et al. 2024

Mater. Horiz.

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“…We have recently developed a fully ab inito modelling protocol to determine the figure of merit of thermoelectric materials as a function of doping level and temperature by combining accurate models for the electrical-transport properties and the lattice thermal conductivity [37,38]. This procedure has been shown to yield accurate results for a growing number of thermoelectric materials including the chalcogenides SnS/SnSe and GeS/GeSe [26,39] and the oxide perovskites CaTiO 3 , SrTiO 3 and BaTiO 3 [40]. In this work we apply the same approach to Bi 2 SO 2 , Bi 2 SeO 2 and Bi 2 TeO 2 with both n-and p-type doping to determine the optimal conditions to maximise the ZT.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of the bismuth oxychalcogenides Bi₂SO₂, Bi₂SeO₂ and Bi₂TeO₂

Flitcroft,

Althubiani,

Skelton

2024

J. Phys. Energy

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We present a detailed theoretical study of the thermoelectric properties of the bismuth oxychalcogenides Bi2ChO2 (Ch = S, Se, Te).The electrical transport is modelled using semi-classical Boltzmann transport theory with electronic structures from hybrid density-functional theory, including an approximate model for the electron lifetimes. The lattice thermal conductivity is calculated using first-principles phonon calculations with an explicit treatment of anharmonicity, yielding microscopic insight into how partial replacement of the chalcogen in the bismuth chalcogenides impacts the phonon transport. We find very good agreement between the predicted transport properties and a favourable cancellation of errors that allows for near-quantitative predictions of the thermoelectric figure of merit ZT. Our calculations suggest recent experiments on n-doped Bi2SeO2 have achieved close to the largest ZT possible in bulk materials, whereas the largest reported ZT for Bi2TeO2 could be improved sixfold by optimising the carrier concentration. We also predict that much larger ZT > 2.5, competitive with the benchmark thermoelectric SnSe, could be obtained for Bi2SO2 and Bi2SeO2 with heavy p-type doping. This study demonstrates the predictive power of this modelling approach for studying thermoelectrics and highlights several avenues for improving the performance of the Bi2ChO2.

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Raising the Curie Temperature of Two-Dimensional Semiconducting CrSbr by van der Waals Coupling with In-Plane Ferroelectric GeS

Zhou,

Li,

Zhou

2024

J. Phys. Chem. C

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For most multiferroics, the combination of ferromagnetism and ferroelectricity holds unprecedented promise for high-density and low-power polymorphic storage. In contrast to single-phase multiferroics, which cannot achieve strong magnetoelectric coupling at room-temperature, heterostructure coupling is an effective strategy. In this work, based on first-principles calculations, the magnetoelectric coupling in the CrSBr/GeS heterostructure is investigated. As a representative of 2D ferromagnetic materials, CrSBr can be exfoliated from a layered bulk crystal, but its Curie temperature (T C ) remains well below room temperature. GeS is an experimentally preparable ferroelectric semiconductor with in-plane polarization. The interfacial coupling in the heterostructure not only facilitates charge transfer but also provides a new exchange coupling path for Cr in the ferromagnetic CrSBr, further increasing the T C of the magnetic system. In addition, both in-plane strain and back-gate electric field can regulate the electric polarization intensity of FE GeS, which further affects the charge distribution and coupling of the interface and changes the T C of the magnetic layer. With a 5% tensile strain along the a-axis direction, the T C of CrSBr increases to 246 K, while the in-plane polarization of GeS decreases to 3.71 × 10 −10 C/m. These results show that CrSBr/GeS multiferroic heterostructures provide a multiknob research platform for magnetoelectric coupling and high-density memory devices.

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Thermoelectric properties of Pnma and R3m GeS and GeSe

Abstract: A fully ab initio modelling workflow is used to predict the thermoelectric figure of merit ZT of the Pnma and R3m phases of GeS and GeSe. Our results suggest that n-type GeSe may be a good partner for p-type SnSe in a thermoelectric couple.

Cited by 4 publications

References 113 publications

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

Thermoelectric properties of the bismuth oxychalcogenides Bi₂SO₂, Bi₂SeO₂ and Bi₂TeO₂

Raising the Curie Temperature of Two-Dimensional Semiconducting CrSbr by van der Waals Coupling with In-Plane Ferroelectric GeS

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Thermoelectric properties of Pnma and R3m GeS and GeSe

Abstract: A fully ab initio modelling workflow is used to predict the thermoelectric figure of merit ZT of the Pnma and R3m phases of GeS and GeSe. Our results suggest that n-type GeSe may be a good partner for p-type SnSe in a thermoelectric couple.

Cited by 4 publications

References 113 publications

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

High throughput screening of semiconductors with low lattice thermal transport induced by long-range interactions

Thermoelectric properties of the bismuth oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2

Raising the Curie Temperature of Two-Dimensional Semiconducting CrSbr by van der Waals Coupling with In-Plane Ferroelectric GeS

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Thermoelectric properties of the bismuth oxychalcogenides Bi₂SO₂, Bi₂SeO₂ and Bi₂TeO₂