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Tunable thermoelectric properties of SnS 2 under high pressure at room temperature
Published in Elsevier B.V.
2019
Volume: 556
   
Pages: 97 - 102
Abstract
In this paper, we study the structural, electronic, vibrational, thermoelectric and elastic properties of tin disulfide (SnS 2 ) using first principles density functional theory calculations in the pressure range 0 ≤ p ≤ 5 GPa. The variation of lattice constant along c-axis is found to be higher than that along the a-axis which significantly affects the properties. The electronic band gap is observed to decrease with the applied pressure. The Raman shift of E g and A 1g modes increases with applied pressure. Furthermore, SnS 2 remains dynamically stable up to 5 GPa. Thermoelectric properties such as thermopower (S), electrical conductivity (σ), power factor (S 2 σ) show anisotropy. While the in-plane direction is more dominant at ambient pressure, the out-of-plane is more dominant with the increase in pressure. The calculated power factor is higher in the hole concentration than the electron concentration in the defined pressure range at room temperature. This suggests that SnS 2 could be an excellent candidate material of p-type thermoelectric under high pressure conditions. © 2018 Elsevier B.V.
About the journal
JournalData powered by TypesetPhysica B: Condensed Matter
PublisherData powered by TypesetElsevier B.V.
ISSN09214526
Open AccessNo
Concepts (23)
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    Calculations
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    Density functional theory
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    ELASTICITY
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    Electric power factor
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    Electronic structure
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    Energy gap
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    HIGH PRESSURE ENGINEERING
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    Hole concentration
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    Iv-vi semiconductors
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    Semiconducting tin compounds
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    Thermal conductivity
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    Thermoelectric equipment
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    Thermoelectricity
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    Tin compounds
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    Elastic properties
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    Electrical conductivity
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    Electron concentration
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    ELECTRONIC BAND GAPS
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    First-principles density functional theory
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    HIGH-PRESSURE CONDITION
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    Thermoelectric properties
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    Vibrational properties
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    SULFUR COMPOUNDS