scholarly journals Half-Heusler-like compounds with wide continuous compositions and tunable p- to n-type semiconducting thermoelectrics

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Zirui Dong ◽  
Jun Luo ◽  
Chenyang Wang ◽  
Ying Jiang ◽  
Shihua Tan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structures ◽  
Lattice Thermal Conductivity ◽  
Composition Range ◽  
Tetrahedral Site ◽  
Site Occupancy ◽  
Structure Change ◽  
Heusler Compounds ◽  
Wide Homogeneity Range ◽  
Full Heusler

AbstractHalf-Heusler and full-Heusler compounds were considered as independent phases with a natural composition gap. Here we report the discovery of TiRu1+xSb (x = 0.15 ~ 1.0) solid solution with wide homogeneity range and tunable p- to n-type semiconducting thermoelectrics, which bridges the composition gap between half- and full-Heusler phases. At the high-Ru end, strange glass-like thermal transport behavior with unusually low lattice thermal conductivity (~1.65 Wm−1K−1 at 340 K) is observed for TiRu1.8Sb, being the lowest among reported half-Heusler phases. In the composition range of 0.15 < x < 0.50, TiRu1+xSb shows abnormal semiconducting behaviors because tunning Ru composition results in band structure change and carrier-type variation simultaneously, which seemingly correlates with the localized d electrons. This work reveals the possibility of designing fascinating half-Heusler-like materials by manipulating the tetrahedral site occupancy, and also demonstrates the potential of tuning crystal and electronic structures simultaneously to realize intriguing physical properties.

Realizing both n- and p-types of high thermoelectric performance in Fe1−xNixTiSb half-Heusler compounds

2020 ◽  
Vol 8 (9) ◽  
pp. 3156-3164
Author(s):  
Nanhai Li ◽  
Huaxing Zhu ◽  
Wenlu He ◽  
Bing Zhang ◽  
Wenjun Cui ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Random Distribution ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Heusler Compounds ◽  
Quality Factors ◽  
High Quality

The random distribution of Fe/Ni atoms in Fe1−xNixTiSb, which leads to low lattice thermal conductivity and thus high quality factors.

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

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hidetoshi Miyazaki ◽  
Tomoyuki Tamura ◽  
Masashi Mikami ◽  
Kosuke Watanabe ◽  
Naoki Ide ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thermal Conductivity ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Low Cost ◽  
Functional Materials ◽  
Atomic Radius ◽  
Heusler Compounds ◽  
Heusler Compound ◽  
Short Time

AbstractHalf-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.

scholarly journals Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping

2020 ◽  
Author(s):  
Federico Serrano Sanchez ◽  
Ting Luo ◽  
Junjie Yu ◽  
Wenjie Xie ◽  
Gudrun Auffermann ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
Carrier Mobility ◽  
Figure Of Merit ◽  
Heavy Element ◽  
Lattice Thermal Conductivity ◽  
Electrical Power ◽  
Heusler Compounds ◽  
Strong Point

Half-Heusler compounds with a valence electron count of 18, including ZrNiSn, ZrCoSb, and NbFeSb, are good thermoelec-tric materials owing to favourable electronic structures. Previous computational studies had predicted a high electrical power factor in another half-Heusler compound NbCoSn, but it has not been extensively investigated experimentally. Herein, the synthesis, structural characterization, and thermoelectric properties of the heavy-element Pt-doped NbCoSn compounds are reported. Pt is found to be an effective dopant enabling the optimization of electrical power factor, simul-taneously leading to a strong point defect scattering of phonons, and thereby suppressing the lattice thermal conductivity. Annealing significantly improves the carrier mobility, which is ascribed to the decreased grain boundary scattering. As a result, a maximum power factor of ~3.4 mWm-1K-2 is obtained at 600 K. In conjunction with the reduced lattice thermal conductivity, a maximum figure of merit zT of ~0.6 is achieved at 773 K for the post-annealed NbCo0.95Pt0.05Sn, an increase of 100% compared to the undoped NbCoSn. This work highlights the important roles of the doping element and micro-structure on the thermoelectric properties of half-Heusler compounds<br><p></p>

Effect of partial filling of the structural vacant sites on the thermoelectric properties of Zr0.25Hf0.75NiSn half-Heusler alloy

2010 ◽  
Vol 1267 ◽  
Author(s):  
Julien Pierre Amelie Makongo Mangan ◽  
Dinesh Misra ◽  
Nathan J. Takas ◽  
Kevin L. Stokes ◽  
Heike Gabrisch ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Materials ◽  
Solid State ◽  
Solid State Reaction ◽  
Lattice Thermal Conductivity ◽  
Strong Reduction ◽  
Partial Filling ◽  
Electrical Conductivities ◽  
Spark Plasma ◽  
Full Heusler

AbstractComposites containing mainly-half-Heusler MNiSn (HH) and full-Heusler MNi2Sn (FH) were prepared by solid state reaction of a mixture of polycrystalline bulk HH alloy with various concentrations of Ni up to 10 wt.%. Electrical conductivities, thermal conductivities and thermopowers of spark plasma sintered specimens of the as synthesized composite materials were measured in the temperature range from 300 K to 750 K. The conduction type of the composite changes from semiconductor to semimetal for Ni concentrations up to 2 wt.% and from semimetal to metal for higher Ni concentrations above 5 wt.%. A strong reduction in lattice thermal conductivity was observed for the composite containing 10 wt. % Ni inclusions.

Lattice thermal conductivity and spectral phonon scattering in FeVSb-based half-Heusler compounds

2013 ◽  
Vol 104 (4) ◽  
pp. 46003 ◽  
Author(s):  
T. J. Zhu ◽  
C. G. Fu ◽  
H. H. Xie ◽  
Y. T. Liu ◽  
B. Feng ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Heusler Compounds

Improving the thermoelectric performance of Cu2SnSe3via regulating micro- and electronic structures

Nanoscale ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 4233-4240
Author(s):  
Hongwei Ming ◽  
Chen Zhu ◽  
Xiaoying Qin ◽  
Bushra Jabar ◽  
Tao Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Power Factor ◽  
Electronic Structures ◽  
Mechanical Milling ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
Structure Modulation

A 2.3-fold rise in power factor and 40% drop in the lattice thermal conductivity is realized through micro- and electronic structure modulation with mechanical milling, leading to a large ZT = 0.9 for Cu2SnSe3.

Promising thermoelectric materials of Cu3VX4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels

2019 ◽  
Vol 30 (08) ◽  
pp. 1950045
Author(s):  
Xiao-Peng Liu ◽  
Zhen-Zhen Feng ◽  
Shu-Ping Guo ◽  
Yi Xia ◽  
Yongsheng Zhang
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
First Principles ◽  
High Performance ◽  
Lattice Thermal Conductivity ◽  
Lone Pair ◽  
Heusler Compounds ◽  
Filled Skutterudites ◽  
Structure Result ◽  
Lone Pair Electrons

Skutterudites and half-Heusler compounds are well-studied promising thermoelectric (TE) materials due to favorable electrical properties. However, their intrinsic lattice thermal conductivities are so high that various methodologies have been developed to decrease them. Based on our first-principles phonon calculations, we find that thermodynamically stable Cu3VX4 ([Formula: see text], Se, Te) compounds exhibit good thermoelectric properties due to their special crystal structure (a Cu-V-X framework plus large void tunnels). The mechanically stable framework is the favorite pathway for the carrier conduction, which induces high electrical conductivity and power factor (comparative to those of filled-skutterudites and half-Heusler systems). Moreover, the void tunnels in the crystal structure result in unsaturated coordinations at the X sites and corresponding lone-pair electrons, which lower the lattice thermal conductivity. The calculated intrinsic lattice thermal conductivity of Cu3VX4 is much lower than those of the well-studied skutterudites and half-Heusler compounds. Thus, the maximum ZT values approach 1.6 (at 900[Formula: see text]K, [Formula: see text][Formula: see text][Formula: see text]) and 1.2 (at 1000[Formula: see text]K, [Formula: see text][Formula: see text][Formula: see text]) for the p- and n-type Cu3VTe4 compounds, respectively. Our work provides not only distinctive high-performance TE materials (Cu3VX4), but also a guideline for future promising thermoelectric discoveries.

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