Realizing an enhanced Seebeck coefficient and extremely low thermal conductivity in anharmonic Sb-substituted SnSe nanostructures

Monikapani, K.; Vijay, V.; Abinaya, R.; Archana, J.; Harish, S.; Navaneethan, M.

doi:10.1016/j.jallcom.2022.165961

Cited by 8 publications

(5 citation statements)

References 46 publications

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“…[ 33 ] For example, the substitution of Sn sites with Sb in BaSn 1‐x Sb x O 3‐δ leads to an increase in the lattice parameter, [ 34 ] while Sn 1‐x Sb x Se shows a persistent decrease with increasing Sb content. [ 35 ] These reports indicate that the repulsive force extends the bond length to expand the lattice when LPEs are stereochemically active. Reflecting this, DFT calculations (inset in Figure 4g ) show that the lattice under tensile strain is preferred compared to the equilibrium lattice constant when the cation off‐centering is 0.048 Å (lone pair active), but the strain is relieved when the off‐centering disappears (lone pair inactive).…”

Section: Resultsmentioning

confidence: 99%

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Jang,

Toriyama,

Abbey

et al. 2024

Advanced Science

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Manipulating thermal properties of materials can be interpreted as the control of how vibrations of atoms (known as phonons) scatter in a crystal lattice. Compared to a perfect crystal, crystalline solids with defects are expected to have shorter phonon mean free paths caused by point defect scattering, leading to lower lattice thermal conductivities than those without defects. While this is true in many cases, alloying can increase the phonon mean free path in the Cd‐doped AgSnSbSe3 system to increase the lattice thermal conductivity from 0.65 to 1.05 W m−1 K−1 by replacing 18% of the Sb sites with Cd. It is found that the presence of lone pair electrons leads to the off‐centering of cations from the centrosymmetric position of a cubic lattice. X‐ray pair distribution function analysis reveals that this structural distortion is relieved when the electronic configuration of the dopant element cannot produce lone pair electrons. Furthermore, a decrease in the Grüneisen parameter with doping is experimentally confirmed, establishing a relationship between the stereochemical activity of lone pair electrons and the lattice anharmonicity. The observed “harmonic” behavior with doping suggests that lone pair electrons must be preserved to effectively suppress phonon transport in these systems.

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Section: Resultsmentioning

confidence: 99%

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Jang,

Toriyama,

Abbey

et al. 2024

Advanced Science

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“…In addition, the impurity scattering (or) point defect scattering is the sum of mass and strain fluctuation scattering and is described as, Γ M + Γ S = Γ cal M̄ = M 1 x = M 2 (1 − x )where ν, L G , Γ and ω represents the Poisson ratio, grain size, angular frequency point defect scattering parameter respectively 47–49 . The calculated Γ M value is 0.01355, which significantly controls the thermal conductivity of SGTO1 combined with the grain boundary scattering.…”

Section: Resultsmentioning

confidence: 99%

“…Fig. 5 Temperature dependent (a) specific heat capacity (C p ), (b) thermal diffusivity (D) and (c) thermal conductivity (k) of STO, SGTO1, SGTO3 and SGTO5 ceramics, respectively and (d) comparison plot of thermal conductivity 23,44,48,49. …”

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confidence: 99%

Suppression of intrinsic thermal conductivity in Sr_1−xGd_xTiO₃ ceramics via phonon-point defect scattering for enhanced thermoelectric application

et al. 2023

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“…In contrast, the Cu dopant hardly influences the lattice parameters due to its small amount [32]. The microstructure nature and the detailed crystalline information of SnSe, SnSe 0.75 S 0.25 and Cu-doped SnSe 0.75 S 0.25 The thermal stability was analyzed using differential thermal analyzer (DTA) and thermogravimetric (TGA) methods in an inert atmosphere (figure 5).…”

Section: Resultsmentioning

confidence: 99%

Polarity switching via defect engineering in Cu doped SnSe_0.75S_0.25 solid solution for mid-temperature thermoelectric applications

Athithya

Jibri

Harish

et al. 2023

Mater. Res. Express

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Solid solution SnSe0.75S0.25 has potential to improve thermoelectric performance via ultra-low thermal conductivity as compared to the pristine SnSe which originates from phonon scattering due to disordered atoms of selenium (Se) and sulfur (S). SnSe0.75S0.25 and Cu-doped SnSe0.75S0.25 compounds were prepared via high energy ball milling and pelletized by a spark plasma sintering (SPS) process. Dislocation and point defects were successfully introduced by SnSe0.75S0.25. The existence of S in the Se site induced mass fluctuation which favors high-frequency phonon scattering. This leads to an impressively ultra-low thermal conductivity (κT) value of 0.258 W mK−1 at 753 K for SnSe0.75S0.25. Next, the Cu dopant was selected to enhance the electrical conductivity, which improved from 514.44 S m−1 (SnSe0.75S0.25) to 725.08 S m−1 for Sn0.98Cu0.02Se0.75S0.25 at 738 K. Interestingly, the Cu dopant induced nanoprecipitates of Cu2Se inside the grains, which further strengthens the phonon scattering. The Cu2Se nanoprecipitates and various defects at the grain boundaries contributed to a lower κT of 0.295 W mK−1 at 753 K for a Sn0.94Cu0.06Se0.75S0.25 sample. Moreover, the maximum figure of merit of (ZT) ∼0.19 at 738 K was attained for the Sn0.98Cu0.02Se0.75S0.25 sample.

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Realizing an enhanced Seebeck coefficient and extremely low thermal conductivity in anharmonic Sb-substituted SnSe nanostructures

Cited by 8 publications

References 46 publications

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Suppression of intrinsic thermal conductivity in Sr_1−xGd_xTiO₃ ceramics via phonon-point defect scattering for enhanced thermoelectric application

Polarity switching via defect engineering in Cu doped SnSe_0.75S_0.25 solid solution for mid-temperature thermoelectric applications

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Realizing an enhanced Seebeck coefficient and extremely low thermal conductivity in anharmonic Sb-substituted SnSe nanostructures

Cited by 8 publications

References 46 publications

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Suppressed Lone Pair Electrons Explain Unconventional Rise of Lattice Thermal Conductivity in Defective Crystalline Solids

Suppression of intrinsic thermal conductivity in Sr1−xGdxTiO3 ceramics via phonon-point defect scattering for enhanced thermoelectric application

Polarity switching via defect engineering in Cu doped SnSe0.75S0.25 solid solution for mid-temperature thermoelectric applications

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Suppression of intrinsic thermal conductivity in Sr_1−xGd_xTiO₃ ceramics via phonon-point defect scattering for enhanced thermoelectric application

Polarity switching via defect engineering in Cu doped SnSe_0.75S_0.25 solid solution for mid-temperature thermoelectric applications