High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity

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“…The calculated values are summarized in table 1. A favorable agreement is noticed with the recent theoretical calculation of Han et al [19].…”

Section: Structural Optimization and Electronic Band Structuressupporting

confidence: 90%

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Meghoufel

Cherifi

Boukra

et al. 2021

J. Phys.: Condens. Matter

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“…In the mid-frequency region from 1.5 (1.25) THz to 4.0 (3.6) THz where PhDOS is mainly dominated by K atoms, it is interesting to find that the cumulative κ L is much less variable. This is similar to the strongly anharmonic BiBaK compound, 66,67 where K also acts like rattling atoms in the Ba-Bi nanocage. Such behavior is consistent with the phenomenon that the projected phonon spectra from K atoms are very flat and localized in Figure 7a,b, confirming strong anharmonic phonon scattering and thus a significant suppression of thermal transport.…”

Section: ■ Methodsmentioning

confidence: 56%

Remarkable Thermoelectric Performance in K₂CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity

Zhang

Jiang

et al. 2022

ACS Appl. Energy Mater.

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Identifying approaches that reduce thermal conductivity with little impact on electrical transport performance remains a central challenge for the thermoelectric community. Here, we use density functional theory calculations to demonstrate that K 2 CdX (XSn, Pb), with a crystal structure composed of a one-dimensional zigzag Cd-X chain sublattice and an isolated alkali metal K atom, exhibits favorable electronic and phonon transport as well as superior thermoelectric conversion efficiency. We reveal that the presence of a long-range ionic bond and multiple band characteristics lead to "electron crystal"-like electrical transport performance. On the other hand, the ultralow lattice thermal conductivity (κ L ) of the K 2 CdX compound mainly originates from the strong structural anharmonicity, which is caused by a lowdimensional sublattice combined with the heterogeneity of a weak chemical bond and the rattling vibration of K atoms in a crystal matrix. As a result, high average carrier mobility (>20 cm 2 V −1 S −1 ), low lattice thermal conductivity below 0.4 W/mK, and spectacularly high average zT larger than 2.0 predicted for the K 2 CdPb system highlight the direction for identifying compounds with potential thermoelectric performance in this crystal family. KEYWORDS: K 2 CdPb (K 2 CdSn) crystal, 1D zigzag atomic chain, rattlerlike K atoms, anisotropic electrical and thermal transport, thermoelectric performance, first-principles calculations, Boltzmann transport theory

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“…However, because DFT can accurately calculate interactions between atoms, thermal conductivity can be predicted several hundred times. Presently, theoretical studies of the lattice thermal conductivity are limited to systems with a small number of atoms in the unit cell, such as simple pure metals [8,11,16], binary materials [9,[13][14][15][16][17], and full and half-Heusler compounds [12,[18][19][20][21]. Therefore, it is difficult to perform comprehensive lattice thermal conductivity calculations for a large number of materials.…”

Section: Introductionmentioning

confidence: 99%

Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information

Miyazaki

Tamura

Mikami

et al. 2021

Sci Rep

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Half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. When the half-Heusler compound is incorporated into the device, the control of high lattice thermal conductivity owing to high crystal symmetry is a challenge for the thermal manager of the device. The calculation for the prediction of lattice thermal conductivity is an important physical parameter for controlling the thermal management of the device. We examined whether lattice thermal conductivity prediction by machine learning was possible on the basis of only the atomic information of constituent elements for thermal conductivity calculated by the density functional theory in various half-Heusler compounds. Consequently, we constructed a machine learning model, which can predict the lattice thermal conductivity with high accuracy from the information of only atomic radius and atomic mass of each site in the half-Heusler type crystal structure. Applying our results, the lattice thermal conductivity for an unknown half-Heusler compound can be immediately predicted. In the future, low-cost and short-time development of new functional materials can be realized, leading to breakthroughs in the search of novel functional materials.

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High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity

Cited by 10 publications

References 49 publications

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Remarkable Thermoelectric Performance in K₂CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity

Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information

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High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity

Cited by 10 publications

References 49 publications

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Remarkable Thermoelectric Performance in K2CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity

Machine learning based prediction of lattice thermal conductivity for half-Heusler compounds using atomic information

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Product

Resources

About

Remarkable Thermoelectric Performance in K₂CdPb Crystals with 1D Building Blocks via Structure Particularity and Bond Heterogeneity