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RESEARCH PAPER · Nature Communications · 2019

Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance

Hangtian Zhu, Jun Mao, Yuwei Li, Jifeng Sun, Yumei Wang, Qing Zhu, Guannan Li, Qichen Song, Jiawei Zhou, Yuhao Fu, Ran He, Tian Tong, Zihang Liu, Wuyang Ren, Youyong Li, Zhiming Wang, Jun Luo, A. V. Sotnikov, Jiming Bao, Kornelius Nielsch, Gang Chen, David Joseph Singh, Zhifeng Ren

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Discovery of TaFeSb-based half-Heuslers with high thermoelectric performanceOriginalDouble Half-Heuslers187Enhancing the thermoelectric performance of Cu 1.8 S by Sb/Sn co-doping and incorporating multiscale defects to scatter heat-carrying phonons36High-efficiency half-Heusler thermoelectric modules enabled by self-propagating synthesis and topologic structure optimization232New insights into the role of dislocation engineering in N-type filled skutterudite CoSb 335Suppression of thermal conductivity without impeding electron mobility in n-type XNiSn half-Heusler thermoelectrics32Thermoelectric transport trends in group 4 half-Heusler alloys22An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity2Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb64First-principles prediction of magnetically ordered half-metals above room temperature24New horizons in thermoelectric materials: Correlated electrons, organic transport, machine learning, and more71Thermoelectric Half-Heusler compounds TaFeSb and Ta1-xTixFeSb (0 ≤ x ≤ 0.11): Formation and physical properties25Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials96A comparative study of the thermoelectric performance of graphene-like BX (X = P, As, Sb) monolayers20Lone-Pair Electron-Driven Thermoelectrics at Room Temperature16Thermoelectric power generation: from new materials to devices216Electrical Property Dominated Promising Half-Heusler Thermoelectrics through High-Throughput Material Computations42High thermoelectric cooling performance of n-type Mg 3 Bi 2 -based materials804Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds50Half Heusler compounds: promising materials for mid-to-high temperature thermoelectric conversion89Rattling-Induced Ultralow Thermal Conductivity Leading to Exceptional Thermoelectric Performance in AgIn5S843Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule144Half-Heusler Thermoelectric Materials and Modules0Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions66Thermoelectric transport trends in group 4 half-Heusler alloys28n-Type TaCoSn-Based Half-Heuslers as Promising Thermoelectric Materials63Determination of structural disorder in Heusler-type phases17Thermodynamic and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler alloys: first principle calculations69Effects of Ta Substitution on the Microstructure and Transport Properties of Hf-Doped NbFeSb Half-Heusler Thermoelectric Materials20Improving electronic properties and mechanical stability of Yb14MnSb11 via W compositing20Low contact resistivity and long-term thermal stability of Nb0.8Ti0.2FeSb/Ti thermoelectric junction20Revealing the Intrinsic Electronic Structure of 3D Half‐Heusler Thermoelectric Materials by Angle‐Resolved Photoemission Spectroscopy76Tuning of Mg content to enhance the thermoelectric properties in binary Mg2+δ Si (δ = 0, 0.1, 0.15, 0.2)6Multi-Principal-Element Approach to High-Performance Thermoelectric Materials3Superconductivity in predicted two dimensional XB 6 (X = Ga, In)45First-principles investigation of the structural, electronic, and magnetic properties of the S r 3 S n 1 − x Z x O ( Z = C r , M n ) compounds10Enhanced Thermoelectric Performance of Zr 1– x Ta x NiSn Half-Heusler Alloys by Diagonal-Rule Doping47A high throughput search for efficient thermoelectric half-Heusler compounds33Comprehensive DFT investigation of transition-metal-based new quaternary Heusler alloys CoNbMnZ (Z = Ge, Sn): compatible for spin-dependent and thermoelectric applications29Discovery of low-temperature GeTe-based thermoelectric alloys with high performance competing with Bi 2 Te 353Electronic structure and thermoelectric properties of full Heusler compounds Ca 2 YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb)19High Thermoelectric Performance of Cu-Doped PbSe-PbS System Enabled by High-Throughput Experimental Screening22High-Performance Mg 3 Sb 2- x Bi x Thermoelectrics: Progress and Perspective100Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials50Machine-enabled inverse design of inorganic solid materials: promises and challenges190N-Type Mg 3 Sb 2- x Bi x Alloys as Promising Thermoelectric Materials40Nanostructured Polymers for Thermoelectric Conversion0Phase Boundary Mapping in ZrNiSn Half-Heusler for Enhanced Thermoelectric Performance41Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Realizing both n- and p-types of high thermoelectric performance in Fe 1−x Ni x TiSb half-Heusler compounds18Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution71Violation of the T −1 Relationship in the Lattice Thermal Conductivity of Mg 3 Sb 2 with Locally Asymmetric Vibrations47Establishing the Golden Range of Seebeck Coefficient for Maximizing Thermoelectric Performance211Mechanically durable thermoelectric power generation module made of Ni-based alloy as a reference for reliable testing21Novel synthesis and processing effects on the figure of merit for NbCoSn, NbFeSb, and ZrNiSn based half-Heusler thermoelectrics27Realizing p-type NbCoSn half-Heusler compounds with enhanced thermoelectric performance via Sc substitution28Characterization of rattling in relation to thermal conductivity: Ordered half-Heusler semiconductors79Enhancement of thermoelectric performance of YbMg2Bi2-based materials by alloying and doping with suppressed bipolar effect3Ultra-low thermal conductivity and improved thermoelectric performance in disordered nanostructured copper tin sulphide (Cu2SnS3, CTS)50Titanium Doping to Enhance Thermoelectric Performance of 19‐Electron VCoSb Half‐Heusler Compounds with Vanadium Vacancies25Enhanced thermoelectric performance in polycrystalline N-type Pr-doped SnSe by hot forging45Improved Thermoelectric Performance in N-Type Half-Heusler NbCoSn by Heavy-Element Pt Doping0Electronic, elastic and thermoelectric performance in n-type Sr-filled brittle skutterudite18Topological electronic state and anisotropic Fermi surface in half-Heusler GdPtBi10Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17Half‐Heusler Thermoelectric Module with High Conversion Efficiency and High Power Density174First principle study of intrinsic point defects in Zintl-phase thermoelectric Eu2ZnSb29A Comprehensive Review of Strategies and Approaches for Enhancing the Performance of Thermoelectric Module78Review of current high-ZT thermoelectric materials413Fracture of thermoelectric materials: An electrical and thermal strip saturation model7Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Intermediate-level doping strategy to simultaneously optimize power factor and phonon thermal conductivity for improving thermoelectric figure of merit36High thermoelectric performance of half-Heusler compound BiBaK with intrinsically low lattice thermal conductivity14Understanding Oxidation Resistance of Half-Heusler Alloys for in-Air High Temperature Sustainable Thermoelectric Generators48Reliable Prediction of New Quantum Materials for Topological and Renewable-Energy Applications: A High-Throughput Screening25Comparison of computational and experimental inorganic crystal structures37Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys11Effect of hybrid density functionals on half–Heusler LiZnX (X = N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications46Structural and mechanical stability, lattice dynamics and electronic structure of the novel CrVZ (Z = S, Se, & Te) half-Heusler alloys18High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance0Half-Heusler thermoelectric materials: NMR studies8Bismuth Telluride/Half‐Heusler Segmented Thermoelectric Unicouple Modules Provide 12% Conversion Efficiency84Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Defect charging and resonant levels in half-Heusler Nb1−Ti FeSb10Identification of the Intrinsic Atomic Disorder in ZrNiSn-based Alloys and Their Effects on Thermoelectric Properties56Enhanced thermoelectric performance of n‐type TiCoSb half‐Heusler by Ta doping and Hf alloying74Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ60Localized dimers drive strong anharmonicity and low lattice thermal conductivity in Zn Se 232Shaping the role of germanium vacancies in germanium telluride: metastable cubic structure stabilization, band structure modification, and stable N-type conduction51Tailoring nanostructured NbCoSn-based thermoelectric materials via crystallization of an amorphous precursor37Electronic structure, optical and vibrational properties of Ti2FeNiSb2 and Ti2Ni2InSb double half heusler alloys49Elucidating the role of lattice thermal conductivity in π‐phases of IV‐VI monochalcogenides for highly efficient thermoelectric performance9Effects of spark plasma sintering on enhancing the thermoelectric performance of Hf–Ti doped VFeSb half-Heusler alloys22Crystal Structure and Atomic Vacancy Optimized Thermoelectric Properties in Gadolinium Selenides43How Severe Plastic Deformation Changes the Mechanical Properties of Thermoelectric Skutterudites and Half Heusler Alloys14Intermetallic compounds with non-metallic properties14Moist-Induced Electricity Generation by Electrospun Cellulose Acetate Membranes with Optimized Porous Structures142Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation54Advances in half-Heusler alloys for thermoelectric power generation274Beyond 3D-traditional materials thermoelectric materials3CALPHAD as a powerful technique for design and fabrication of thermoelectric materials37Disorder and Itinerant Magnetism in Full Heusler Pd2TiIn1Electronic transport descriptors for the rapid screening of thermoelectric materials21Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9Perovskite Oxide Nanocomposites for Thermoelectric Applications0Recent developments in half-Heusler thermoelectric materials14Enhanced thermoelectric performance in Ti(Fe, Co, Ni)Sb pseudo-ternary Half-Heusler alloys51Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb 14 MnSb 11 and Yb 14 MgSb 1166Significant Enhancement of Thermoelectric Figure of Merit in BiSbTe‐Based Composites by Incorporating Carbon Microfiber140First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy33High-performance half-Heusler thermoelectric devices through direct bonding technique49Progress Toward High Power Output in Thermionic Energy Converters88Top-down method to fabricate TiNi1+Sn half-Heusler alloy with high thermoelectric performance23Quaternary Heusler alloys a future perspective for revolutionizing conventional semiconductor technology61Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy43Thermal properties of TiNiSn and VFeSb half-Heusler thermoelectrics from synchrotron x-ray powder diffraction14Half-Heusler thermoelectric materials133Thermoelectric nanostructured silicon obtained by metal-assisted chemical etching0Ba with Unusual Oxidation States in Ba Chalcogenides under Pressure24Recent advances in flexible thermoelectrics22Theoretical investigation of thermal transport in novel semiconductors with point defects0Mobility Ratio as a Probe for Guiding Discovery of Thermoelectric Materials: The Case of Half-Heusler Phase ScNiSb1−xTex20A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn8Promising thermoelectric performance of full-Heusler compound Sr2AuBi6Effects of doping substitutions on the thermal conductivity of half-Heusler compounds18Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications35Effect of ball-milling on the phase formation and enhanced thermoelectric properties in zinc antimonides24Machine learning in thermoelectric materials identification: Feature selection and analysis50Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys11Thermoelectrics by Computational Design: Progress and Opportunities43High‐Pressure‐Sintering‐Induced Microstructural Engineering for an Ultimate Phonon Scattering of Thermoelectric Half‐Heusler Compounds24Effects of Doping Ni on the Microstructures and Thermoelectric Properties of Co-Excessive NbCoSn Half-Heusler Compounds33Restructured single parabolic band model for quick analysis in thermoelectricity162Enhanced thermoelectric performance of UV-curable silver (I) selenide-based composite for energy harvesting15Some Thermoelectric Phenomena in Copper Chalcogenides Replaced by Lithium and Sodium Alkaline Metals24Deep learning framework for material design space exploration using active transfer learning and data augmentation178Synthesis and thermoelectric properties of high-entropy half-Heusler MFe1−xCoxSb (M = equimolar Ti, Zr, Hf, V, Nb, Ta)59Optimizing thermocouple’s ZT through design innovation5Strong half-metallic ferromagnetism and thermoelectric response in new half-Heusler RbCrX (X = Sb, As) alloys: first-principles calculations8Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis35High-performance thermoelectrics and challenges for practical devices846Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers87Enhancement of Thermoelectric Properties in n-type NbCoSn Half-Heusler Compounds via Ta Alloying24Conformal High-Power-Density Half-Heusler Thermoelectric Modules: A Pathway toward Practical Power Generators39The challenge of tuning the ratio of lattice/total thermal conductivity toward conversion efficiency vs power density12A Systematic Approach for Semiconductor Half-Heusler47High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance13Self-Doping for Synergistically Tuning the Electronic and Thermal Transport Coefficients in n-Type Half-Heuslers6Synergistically Optimizing Electrical and Thermal Transport Properties of ZrCoSb through Ru Doping20First-principle predictions of the electric and thermal transport performance on high-temperature thermoelectric semiconductor MnTe26First-principles investigations on the structural stability, thermophysical and half-metallic properties of the half-Heusler CrMnS alloy158

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