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RESEARCH PAPER · Nature Reviews Materials · 2016

Engineering half-Heusler thermoelectric materials using Zintl chemistry

Wolfgang G. Zeier, Jennifer Schmitt, Geoffroy Hautier, Umut Aydemir, Zachary M. Gibbs, Claudia Felser, Gerald Jeffrey Snyder

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Engineering half-Heusler thermoelectric materials using Zintl chemistryOriginalDefect Chemistry for Thermoelectric Materials235Extraordinary Off-Stoichiometric Bismuth Telluride for Enhanced n-Type Thermoelectric Power Factor113Hierarchical Chemical Bonds Contributing to the Intrinsically Low Thermal Conductivity in α‐MgAgSb Thermoelectric Materials253A Chemical Understanding of the Band Convergence in Thermoelectric CoSb3 Skutterudites: Influence of Electron Population, Local Thermal Expansion, and Bonding Interactions62Vacancy and anti-site disorder scattering in AgBiSe 2 thermoelectrics66Thermoelectric Properties of n-type ZrNiPb-Based Half-Heuslers86Computational investigation of half-Heusler compounds for spintronics applications375Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes94Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies125New tricks for optimizing thermoelectric materials33Eco-friendly high-performance silicide thermoelectric materials103Compromise and Synergy in High‐Efficiency Thermoelectric Materials1615Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping167Two-stage thermoelectric generators for waste heat recovery from solid oxide fuel cells110High Electron Mobility and Disorder Induced by Silver Ion Migration Lead to Good Thermoelectric Performance in the Argyrodite Ag8SiSe6102Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites53Improved thermoelectric performance of n-type half-Heusler MCo1-xNixSb (M = Hf, Zr)192Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods105Tellurium doped n-type Zintl Zr3Ni3Sb4 thermoelectric materials: Balance between carrier-scattering mechanism and bipolar effect79Unique Role of Refractory Ta Alloying in Enhancing the Figure of Merit of NbFeSb Thermoelectric Materials287Advances in thermoelectric materials research: Looking back and moving forward2763Novel Principles and Nanostructuring Methods for Enhanced Thermoelectrics334The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn (X = Hf, Zr, Ti) half-Heusler alloys82High thermoelectric performance of α-MgAgSb for power generation200Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides59Electronic fitness function for screening semiconductors as thermoelectric materials131The half Heusler system Ti 1+x Fe 1.33−x Sb–TiCoSb with Sb/Sn substitution: phase relations, crystal structures and thermoelectric properties50How nanoparticles can change the figure of merit, ZT, and mechanical properties of skutterudites91n‐Type SnSe2 Oriented‐Nanoplate‐Based Pellets for High Thermoelectric Performance131A valence balanced rule for discovery of 18-electron half-Heuslers with defects156Impact of Ni content on the thermoelectric properties of half-Heusler TiNiSn136Recent advances in inorganic material thermoelectrics93Unusually low thermal conductivity of atomically thin 2D tellurium184Enhanced Thermoelectric Performance in 18‐Electron Nb0.8CoSb Half‐Heusler Compound with Intrinsic Nb Vacancies169Vanadium-Doping-Induced Resonant Energy Levels for the Enhancement of Thermoelectric Performance in Hf-Free ZrNiSn Half-Heusler Alloys86High performance p-type half-Heusler thermoelectric materials90Odyssey of thermoelectric materials: foundation of the complex structure56Advances in thermoelectrics591Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers171Ultrahigh Power Factor in Thermoelectric System Nb0.95M0.05FeSb (M = Hf, Zr, and Ti)55A nanocomposite approach for enhancement of thermoelectric performance in Hafnium-free Half-Heuslers35Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule94Carbon-Based Materials for Thermoelectrics65Structural, electronic, magnetic and vibrational properties of half-Heusler NaZrZ (Z = P, As, Sb) compounds52An Integrated Approach to Thermoelectrics: Combining Phonon Dynamics, Nanoengineering, Novel Materials Development, Module Fabrication, and Metrology52Compositional tuning of ZrNiSn half-Heusler alloys: Thermoelectric characteristics and performance analysis75Heusler, Weyl and Berry281Heusler, Weyl and Berry350Ductile deformation mechanism in semiconductor α-Ag2S84Design of Highly Efficient Thermoelectric Materials: Tailoring Reciprocal‐Space Properties by Real‐Space Modification71Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials76Oxidation states and ionicity204Thermoelectrics: From history, a window to the future606First-principles thermodynamic theory of Seebeck coefficients94Raman Characterization on Two-Dimensional Materials-Based Thermoelectricity45Double Half-Heuslers187Short-range order in defective half-Heusler thermoelectric crystals119Zr vacancy interfaces: an effective strategy for collaborative optimization of ZrNiSn-based thermoelectric performance36Enhanced thermoelectric power factor of half-Heusler solid solution Sc1-xTmxNiSb prepared by high-pressure high-temperature sintering method35Surface Oxide Removal for Polycrystalline SnSe Reveals Near-Single-Crystal Thermoelectric Performance259Emerging Theory, Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric Performance115Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning48Weak localization and small anomalous Hall conductivity in ferromagnetic Weyl semimetal Co2TiGe39Continuously Enhanced Structural Disorder To Suppress the Lattice Thermal Conductivity of ZrNiSn-Based Half-Heusler Alloys by Multielement and Multisite Alloying with Very Low Hf Content65Manipulation of Ni Interstitials for Realizing Large Power Factor in TiNiSn‐Based Materials50High-Efficiency and Stable Thermoelectric Module Based on Liquid-Like Materials189Strategies for engineering phonon transport in Heusler thermoelectric compounds55Creep behavior and postcreep thermoelectric performance of the n-type half-Heusler alloy Hf0.3Zr0.7NiSn0.98Sb0.0233Fiber‐Based Energy Conversion Devices for Human‐Body Energy Harvesting349A high performance all-organic thermoelectric fiber generator towards promising wearable electron87Enhanced Thermoelectric Performance in Hf-Free p-Type (Ti, Zr)CoSb Half-Heusler Alloys44Compositional Tailoring for Realizing High Thermoelectric Performance in Hafnium-Free n-Type ZrNiSn Half-Heusler Alloys72Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule144Impact of the scattering physics on the power factor of complex thermoelectric materials59Revealing the Intrinsic Electronic Structure of 3D Half‐Heusler Thermoelectric Materials by Angle‐Resolved Photoemission Spectroscopy76Band Structure Modification and Mass Fluctuation Effects of Isoelectronic Germanium-Doping on Thermoelectric Properties of ZrNiSn44Band convergence and carrier-density fine-tuning as the electronic origin of high-average thermoelectric performance in Pb-doped GeTe-based alloys71Defects Engineering with Multiple Dimensions in Thermoelectric Materials79Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials122High thermoelectric performance of topological half-Heusler compound LaPtBi achieved by hydrostatic pressure38High-Performance Mg 3 Sb 2- x Bi x Thermoelectrics: Progress and Perspective100Phase Boundary Mapping in ZrNiSn Half-Heusler for Enhanced Thermoelectric Performance41Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Thermoelectric properties of n-type half-Heusler NbCoSn with heavy-element Pt substitution71Thermoelectric transport of semiconductor full-Heusler VFe 2 Al58Two-dimensional boron monochalcogenide monolayer for thermoelectric material94Unveiling the phonon scattering mechanisms in half-Heusler thermoelectric compounds103Promising and Eco‐Friendly Cu 2 X‐Based Thermoelectric Materials: Progress and Applications252A new defective 19-electron TiPtSb half-Heusler thermoelectric compound with heavy band and low lattice thermal conductivity37Spin‐Dependent Thermoelectric Transport in Cobalt‐Based Heusler Alloys34Efficient interlayer charge release for high-performance layered thermoelectrics36Enhanced Thermoelectric Properties in p‐Type Double Half‐Heusler Ti2−yHfyFeNiSb2−xSnx Compounds35High-Performance Thermoelectric Oxides Based on Spinel Structure39Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials138Intermediate-level doping strategy to simultaneously optimize power factor and phonon thermal conductivity for improving thermoelectric figure of merit36Spin-gapless semiconductors for future spintronics and electronics100Half-Heusler Structures with Full-Heusler Counterparts: Machine-Learning Predictions and Experimental Validation44Identification of the Intrinsic Atomic Disorder in ZrNiSn-based Alloys and Their Effects on Thermoelectric Properties56Influence of shear strain on HPT-processed n-type skutterudites yielding ZT=2.135Tailoring nanostructured NbCoSn-based thermoelectric materials via crystallization of an amorphous precursor37Role of phase separation in nanocomposite indium-tin-oxide films for transparent thermoelectric applications57Electronic structure, optical and vibrational properties of Ti2FeNiSb2 and Ti2Ni2InSb double half heusler alloys49Composition-segmented BiSbTe thermoelectric generator fabricated by multimaterial 3D printing94Advances in half-Heusler alloys for thermoelectric power generation274Review of high-throughput computational design of Heusler alloys84Effect of native defects on thermoelectric properties of copper iodide films41Thermoelectric materials for space applications38Thermoelectric module design to improve lifetime and output power density34Si and SiGe Nanowire for Micro-Thermoelectric Generator: A Review of the Current State of the Art138Half-Heusler thermoelectric materials133Rational Electronic and Structural Designs Advance BiCuSeO Thermoelectrics92Electronic fibers and textiles: Recent progress and perspective118High temperature Si–Ge alloy towards thermoelectric applications: A comprehensive review125Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Boron Strengthened GeTe‐Based Alloys for Robust Thermoelectric Devices with High Output Power Density91Thermal Management Systems and Waste Heat Recycling by Thermoelectric Generators—An Overview61Synthesis and thermoelectric properties of high-entropy half-Heusler MFe1−xCoxSb (M = equimolar Ti, Zr, Hf, V, Nb, Ta)59A Systematic Approach for Semiconductor Half-Heusler47Zintl chemistry: Current status and future perspectives45Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry5618-Electron half-Heusler compound Ti 0.75 NiSb with intrinsic Ti vacancies as a promising thermoelectric material38Carrier grain boundary scattering in thermoelectric materials409Mg 3 (Bi,Sb) 2 -based thermoelectric modules for efficient and reliable waste-heat utilization up to 750 K101Half-Heusler-like compounds with wide continuous compositions and tunable p- to n-type semiconducting thermoelectrics67Crystallographic design for half-Heuslers with low lattice thermal conductivity36Enhanced near‐room‐temperature thermoelectric performance in GeTe41Thermodynamic, mechanical, and electronic properties of ettringite and AFm phases from first-principles calculations36Advances in Versatile GeTe Thermoelectrics from Materials to Devices157Entropy-driven multiscale defects enhance the thermoelectric properties of ZrCoSb-based half-Heusler alloys42Advances in Ag 2 Se-based thermoelectrics from materials to applications226Exploring structural, mechanical, and thermoelectric properties of half-Heusler compounds RhBiX (X = Ti, Zr, Hf): A first-principles investigation46A Critical Review of Machine Learning Techniques on Thermoelectric Materials65Investigating the structural, electronic, and elastic properties of Li-based quaternary Heusler alloy semiconductors using hybrid functional – HSE06 bandgap recalculations36DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices74Enhanced Thermoelectric Efficiency in P-Type Mg3Sb2: Role of Monovalent Atoms Codoping at Mg sites42Recent advances, challenges, and perspective of copper‐based liquid‐like thermoelectric chalcogenides: A review41Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys55Enhancing the Thermoelectric Properties via Modulation of Defects in P‐Type MNiSn‐Based (M = Hf, Zr, Ti) Half‐Heusler Materials35Vacancy-mediated anomalous phononic and electronic transport in defective half-Heusler ZrNiBi39Thermoelectric properties of half-Heusler alloys50Silver Copper Chalcogenide Thermoelectrics: Advance, Controversy, and Perspective52Half-Heusler thermoelectrics: Advances from materials fundamental to device engineering142High-entropy thermoelectric materials127High-entropy-driven half-Heusler alloys boost thermoelectric performance72Thermoelectric Material Performance (zT) Predictions with Machine Learning34Chemical modulation and defect engineering in high-performance GeTe-based thermoelectrics46Superior electron transport in the single-crystalline TiCoSb-based half-Heuslers46Magnetics for Thermoelectric Enhancement39High-performance ZrNiSn-based half-Heusler thermoelectrics with hierarchical architectures enabled by reactive sintering36

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  50. Vanadium-Doping-Induced Resonant Energy Levels for the Enhancement of Thermoelectric Performance in Hf-Free ZrNiSn Half-Heusler Alloys

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