Theoretical model for predicting thermoelectric properties of tin chalcogenides

Gupta, Raveena; Kumar, Naveen; Kaur, P.; Bera, Chandan

doi:10.1039/d0cp03117h

Cited by 30 publications

(21 citation statements)

References 120 publications

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“…In addition, investigations into specific structure–property relationships can now be realized by predictive computational and modeling methods. [ 25 ] Furthermore, chalcogenide compositions possess physical properties that are desirable for a variety of applications. In particular, alkali‐earth‐containing chalcogenide materials are of interest for high‐performance photovoltaic devices.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, and Physical Properties of BaSnS₂

Gunatilleke

May

Walker

et al. 2022

Physica Rapid Research Ltrs

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Phase‐pure BaSnS2, with space group P21/c, is synthesized, and the structural and physical properties are investigated. Thermal properties and optical measurements are reported for the first time. The Debye temperature and Sommerfeld coefficient are obtained from temperature‐dependent heat capacity measurements, the latter indicating that BaSnS2 is an electrical insulator. A direct bandgap of 2.4 eV is obtained from diffuse reflectance and photoluminescence spectroscopy. The findings herein lay the foundation for understanding the physical properties of this material and are part of a continuing effort to investigate previously unexplored ternary chalcogenides.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, and Physical Properties of BaSnS₂

Gunatilleke

May

Walker

et al. 2022

Physica Rapid Research Ltrs

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“…In the ongoing quest for materials that are capable of converting huge amount of available waste heat into valuable electrical energy [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18], half-Heusler thermoelectric alloys [19][20][21][22][23][24][25][26][27][28][29] have lately attracted enormous attention. These alloys are ternary intermetallics with the three elements in 1:1:1 stoichiometric proportion as represented by the general formula XY Z (X and Y are transition metals and Z is nonmagnetic element) [30].…”

Section: Introductionmentioning

confidence: 99%

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Dey

Dutta

2021

Phys. Rev. Materials

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Half-Heusler semiconductors satisfying 18-electron rule typically display promising characteristics for thermoelectric applications. A persistent inconsistency between the type of charge carriers in some of these alloys as obtained from experiment and theory however casts serious doubt on the computational prediction of new and efficient half-Heusler alloys. To gain insights into the origin of this disparity, we have investigated the effect of intrinsic point defects on the electronic structure of four frequently studied half-Heusler alloys of the form XY Z with Y being Ni or Co. Using state-of-the-art ab initio calculations, our study reveals that interstitial Ni and Co are energetically most stable point defects in these alloys. Remarkably, interstitial defect modifies the location of the Fermi level inside the band gap as well as the value of the band gap, thereby bringing in close agreement with the corresponding experimental result. This work thus highlights the decisive role played by interstitial defects in thermoelectric half-Heusler alloys, which may open a new avenue for deliberately utilizing these defects as a strategy for tailoring electronic structure and hence the corresponding thermoelectric properties.

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“…The lattice thermal conductivity under relaxation time approximation is, where the sum is over all phonon bands b , v b , q is the group velocity of the phonon mode along the particular direction, τ b , q is the phonon mode relaxation time, and C b , q is the mode heat capacity. The relaxation time for the anharmonic scattering of phonons is calculated using the quasi-harmonic approximation as , where the adjustable parameter p is defined in our earlier reports. , …”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical Design of Highly Efficient 2D Thermoelectric Device Based on Janus MoSSe and Graphene Heterostructure

Kumar¹,

Sachdeva

Gupta

et al. 2022

ACS Appl. Energy Mater.

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Two dimensional (2D) materials are emerging candidates for thermoelectric applications because of their exceptional electronic and mechanical properties. A serious impediment to improving thermoelectric (TE) efficiency is electrical (σ) and thermal (κ) conductivity, which are related and cannot be tuned separately. In this study, we have shown that the heterostructures of Janus MoSSe and graphene have a negative correlation between electrical and thermal conductivity. It is also possible to design both p-type and n-type legs by using a pure and phosphorus-doped heterostructure. We obtained a power factor of 3410 μW m–1 K–2 for p-type and 2450 μW m–1 K–2 for n-type cases at room temperature. The lattice thermal conductivity is reduced to 13.28 W m–1 K–1 for pure and 8.36 W m–1 K–1 for the P-doped heterostructure from 17.32 W m–1 K–1 for Janus MoSSe at 300 K. A promising figure of merit is obtained for the 2D TE device made by Janus MoSSe and graphene heterostructures.

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Theoretical model for predicting thermoelectric properties of tin chalcogenides

Abstract: The global energy crisis demands the search for new materials for efficient thermoelectric energy conversion. Theoretical predictive modelling with experiments can expedite the global search of novel and ecoconscious thermoelectric...

Cited by 30 publications

References 120 publications

Synthesis, Crystal Structure, and Physical Properties of BaSnS₂

Synthesis, Crystal Structure, and Physical Properties of BaSnS₂

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Theoretical Design of Highly Efficient 2D Thermoelectric Device Based on Janus MoSSe and Graphene Heterostructure

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Theoretical model for predicting thermoelectric properties of tin chalcogenides

Abstract: The global energy crisis demands the search for new materials for efficient thermoelectric energy conversion. Theoretical predictive modelling with experiments can expedite the global search of novel and ecoconscious thermoelectric...

Cited by 30 publications

References 120 publications

Synthesis, Crystal Structure, and Physical Properties of BaSnS2

Synthesis, Crystal Structure, and Physical Properties of BaSnS2

Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study

Theoretical Design of Highly Efficient 2D Thermoelectric Device Based on Janus MoSSe and Graphene Heterostructure

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Synthesis, Crystal Structure, and Physical Properties of BaSnS₂

Synthesis, Crystal Structure, and Physical Properties of BaSnS₂