Electronic structure, transport, and phonons of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>SrAg</mml:mi><mml:mi>C</mml:mi><mml:mi>h</mml:mi><mml:mi mathvariant="normal">F</mml:mi></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>C</mml:mi><mml:mi>h</mml:mi></mml:mrow><mml:mi> </mml:mi><mml:mo>=</mml:mo><mml:mi> </mml:mi><mml:mi mathvariant="normal">S</mml:mi></mml:math>, Se, Te): Bulk superlattice thermoelectrics

Gudelli, Vijay Kumar; Kanchana, V.; Vaitheeswaran, G.; Singh, David J.; Svane, A.; Christensen, N. E.; Mahanti, S. D.

doi:10.1103/physrevb.92.045206

Cited by 38 publications

(3 citation statements)

References 38 publications

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“…The maximum amplitude of acoustic frequency is ~100 cm -1 , in good agreement with 120 cm -1 of HfNiPb [52]. The mixing between the acoustic and the optical branches gives a considerable phonon-phonon scattering, which results in low thermal conductivity of the compound [53]. found to be 9.9 W/mK.…”

Section: Phonon Propertiessupporting

confidence: 71%

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Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

Kaur

P.²,

Thapa

et al. 2017

Journal of Applied Physics

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We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the present work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties such as Shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor are investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's and Frantsevich's ratio demonstrates the ductile behavior andShear anisotropic factor reflects the anisotropic nature ofHfPtPb. The calculation of band structure predicts that this compound is semiconductor in nature with band gap 0.86 eV. The thermoelectric transport parameters such as Seebeck coefficient, electrical conductivity, and electronic thermal conductivity and lattice thermal conductivity have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at optimal carrier concentration (10 20 e/cm 3 ).We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is n-type semiconductor.

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Section: Phonon Propertiessupporting

confidence: 71%

“…HfNiPb [52]. The mixing between the acoustic and the optical branches gives a considerable phonon-phonon scattering, which results in low thermal conductivity of the compound [53].…”

Section: Phonon Propertiesmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

Kaur

P.²,

Thapa

et al. 2017

Journal of Applied Physics

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show abstract

“…Since the Seebeck coefficient S represents the average entropy of electrical carriers [ 37 ], band engineering by properly manipulating the density of states (DOS) of carriers (electrons, holes, and small polarons, et al, depends on materials) that is responsible for electrical current could significantly enhance the Seebeck coefficient. It is straightforward to utilize the low-dimensional structures such as superlattices [ 35 , 38 ], nanowires [ 39 , 40 ], and quantum wells [ 41 , 42 ] to control DOS. DOS distortions induced by introducing resonant energy levels through doping [ 43 ] and convergence of many valleys by tuning the doping and composition [ 16 ] in bulk materials are newly proposed ways to engineer the DOS for high TE efficiency.…”

Section: Introduction To Thermoelectricitymentioning

confidence: 99%

Thermoelectric Transport in Nanocomposites

Liu

Zhou

et al. 2017

Materials

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Thermoelectric materials which can convert energies directly between heat and electricity are used for solid state cooling and power generation. There is a big challenge to improve the efficiency of energy conversion which can be characterized by the figure of merit (ZT). In the past two decades, the introduction of nanostructures into bulk materials was believed to possibly enhance ZT. Nanocomposites is one kind of nanostructured material system which includes nanoconstituents in a matrix material or is a mixture of different nanoconstituents. Recently, nanocomposites have been theoretically proposed and experimentally synthesized to be high efficiency thermoelectric materials by reducing the lattice thermal conductivity due to phonon-interface scattering and enhancing the electronic performance due to manipulation of electron scattering and band structures. In this review, we summarize the latest progress in both theoretical and experimental works in the field of nanocomposite thermoelectric materials. In particular, we present various models of both phonon transport and electron transport in various nanocomposites established in the last few years. The phonon-interface scattering, low-energy electrical carrier filtering effect, and miniband formation, etc., in nanocomposites are discussed.

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Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

Liu

Fang

et al. 2020

J Mater Sci

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Electronic structure, transport, and phonons ofSrAgChF(Ch = S, Se, Te): Bulk superlattice thermoelectrics

Cited by 38 publications

References 38 publications

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

Thermoelectric Transport in Nanocomposites

Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

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