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RESEARCH PAPER · Advanced Functional Materials · 2019

Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule

Zihang Liu, Shuping Guo, Yixuan Wu, Jun Mao, Qing Zhu, Hangtian Zhu, Yanzhong Pei, Jiehe Sui, Yongsheng Zhang, Zhifeng Ren

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Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron RuleOriginalNew insights into the role of dislocation engineering in N-type filled skutterudite CoSb 335Impurity tracking enables synthesis of TiFe1-Ni Sb half-Heusler compounds with high purity16Structural distortion dependence of thermoelectric properties in CoFeZrSi Heusler material2Achieving high room-temperature thermoelectric performance in cubic AgCuTe93N-Type Mg 3 Sb 2- x Bi x Alloys as Promising Thermoelectric Materials40Prediction 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 compounds18Significant Off-Stoichiometry Effect Leading to the N-Type Conduction and Ferromagnetic Properties in Titanium Doped Fe2val Thin Films30Enhanced Thermoelectric Properties in p‐Type Double Half‐Heusler Ti2−yHfyFeNiSb2−xSnx Compounds35Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17Half‐Heusler Thermoelectric Module with High Conversion Efficiency and High Power Density174Review of current high-ZT thermoelectric materials413Advanced Thermoelectric Design: From Materials and Structures to Devices2519Intermediate-level doping strategy to simultaneously optimize power factor and phonon thermal conductivity for improving thermoelectric figure of merit36Recent developments in flexible thermoelectrics: From materials to devices176Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule10Sublattice Short-Range Order and Modified Electronic Structure in Defective Half-Heusler Nb0.8CoSb18Advances in half-Heusler alloys for thermoelectric power generation274Recent developments in half-Heusler thermoelectric materials14Enhanced thermoelectric performance in Ti(Fe, Co, Ni)Sb pseudo-ternary Half-Heusler alloys51Thermodynamic, mechanical stabilities and thermoelectric behavior of the XVSi (X = Co, Rh) half-Heuslers3Effect of Cu-doping on the magnetic and electrical transport properties of three-quarter Heusler alloy ZrCo1.5Sn4First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe13Lattice Dynamics and thermodynamic Responses of XNbSn Half-Heusler Semiconductors: A First-Principles Approach12Band Engineering SnTe via Trivalent Substitutions for Enhanced Thermoelectric Performance39Conduction band engineering of half-Heusler thermoelectrics using orbital chemistry56A mechanistic view of defect engineered VFeSb half-Heusler alloys10Discovery of triple half-Heusler Mg 2 VNi 3 Sb 3 with low thermal conductivity18Electronic structure and low-temperature thermoelectric transport of TiCoSb single crystals17Improving the thermoelectric performance of ZrNi(In,Sb)-based double half-Heusler compounds42Rhodium-based half-Heusler alloys as thermoelectric materials10Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations10Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures20Half-Heusler-like compounds with wide continuous compositions and tunable p- to n-type semiconducting thermoelectrics672 + 2 = 3: Making Ternary Phases through a Binary Approach23Enhanced Thermoelectric Properties of Ti2FeNiSb2 Double Half‐Heusler Compound by Sn Doping32Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties16Discovery of a Slater–Pauling Semiconductor ZrRu1.5Sb with Promising Thermoelectric Properties31Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys33Crystallographic design for half-Heuslers with low lattice thermal conductivity36Designing vacancy-filled Heusler thermoelectric semiconductors by the Slater-Pauling rule22Improved thermoelectric and mechanical performance of Sb2Te3-based materials toward the segmented operation21A comparative investigation of different exchange‐correlation functionals oriented prediction of structural, electronic, optical, and transport properties of the novel quaternary LiTiCoSn6Entropy engineering: A simple route to both p- and n-type thermoelectrics from the same parent material29Thermoelectric properties of Cu‐Doped Heusler compound Fe2‐xCuxVAl3Thermoelectric MgAgSb alloys for sustainable energy application15Off‐Stoichiometry Quaternary Heusler‐Like Semiconductors with Magnetism and Disorder2Machine learned synthesizability predictions aided by density functional theory30Enhanced thermoelectric performance of skutterudite Co1−yNiySn1.5Te1.5−x with switchable conduction behavior7Improving thermoelectric performance of half-Heusler Ti0.2Hf0.8CoSb0.8Sn0.2 compounds via the introduction of excessive Ga and Co-deficiencies1Atomic site-targeted doping in Ti2FeNiSb2 double half-Heusler alloys: zT improvement via selective band engineering and point defect scattering18Design of N‐Type Textured Bi2Te3 with Robust Mechanical Properties for Thermoelectric Micro‐Refrigeration Application55First-principles investigation of thermoelectric properties of ternary ScNiSb and quaternary MgTiNi2Sb2 half-Heusler compounds: A comparative study2Alloyed triple half-Heuslers: a route toward high-performance thermoelectrics with intrinsically low lattice thermal conductivity10Enhancing the thermoelectric performance of a Ti 2 FeNiSb 2 double half-Heusler alloy through excess Ni-induced full-Heusler nanoprecipitates8Large mass field fluctuation and lattice anharmonicity effects promote thermoelectric and mechanical performances in NbFeSb half-Heusler alloys via Ti/Zr/Hf stepwise doping20Systematic Study of Stable Palladium and Nickel Based Half-Heusler Compounds for Thermoelectric Generators0Systematic Study of Stable Palladium and Nickel Based Half-Heusler Compounds for Thermoelectric Generators0Systematic Study of Stable Palladium and Nickel Based Half-Heusler Compounds for Thermoelectric Generators1Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study35Thermoelectric properties of the aliovalent half-Heusler alloy Zn 0.5 Ti 0.5 NiSb with intrinsic low thermal conductivity6Thermoelectric transport properties of single-crystalline ZrCoBi half-Heusler2High-performance non-Fermi-liquid metallic thermoelectric materials16Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFexNi1–xSb Double Half-Heusler Materials33Analytical Solution of Bending, Buckling, and Vibration of Functionally Graded Nanobeams based on Nonlocal Elasticity1Effect of Aliovalent Doping on the Thermoelectric Performance of Double Half-Heusler Alloys15Selective Scatterings of Phonons and Electrons in Defective Half‐Heusler Nb 1− δ CoSb for the Figure of Merit zT > 117Machine learning prediction of thermal and elastic properties of double half-Heusler alloys22Structure and thermoelectric property evolution of TiFe1.1−xNixSb with the filling of Ni12A novel valence-balanced double half-Heusler Ti2Zr2Hf2NbVFe5Ni3Sb8 alloy by high entropy engineering14Commonly Neglected Ester Groups Enhanced Microwave Absorption31Computational understanding and prediction of 8-electron half-Heusler compounds with unusual suppressed phonon conduction16Enhanced Thermoelectric Properties of Nb-Doped Ti(FeCoNi)Sb Pseudo-Ternary Half-Heusler Alloys Prepared Using the Microwave Method12Structure and thermoelectric properties of half-Heusler-like TiFeCu Sb alloys12Electronic structure and elastic properties of double half-Heusler thermoelectric materials MgXY2Z2 (X=Zr/Hf, Y=Pd/Pt, Z=Bi/Sb)8Bonding properties of Rubik's-cube-like Slater-Pauling Heusler semiconductors for thermoelectrics4Advancement in half-Heusler thermoelectric materials and strategies to enhance the thermoelectric performance65Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method21Computational and Data‐Driven Development of Thermoelectric Materials0Weak electron-phonon coupling contributing to enhanced thermoelectric performance in n-type TiCoSb half-Heusler alloys14Exceptional thermoelectric performance in AB 2 Sb 2 -type Zintl phases through band shaping58Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study44Power generation from n-type NbCo 1− x Ni x Sn and p-type NbFe 1− x Mn x Sb ternary half-Heusler compounds: from materials development to module fabrication3Systematic study of stable palladium and nickel based half-Heusler compounds for thermoelectric generators3A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb8Exploration of Higher-order Half-Heusler Thermoelectric Materials0Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys8Thermoelectric and Magnetic Properties of Biphasic ZrFe0.5Ni0.5Sb Double Half-Heusler and ZrNiSb Half-Heusler Induced by Co Doping13Realizing high conversion efficiency in all-ZrCoSb-based half-Heusler thermoelectric power generators25Cyclic oxidation behaviour of N-type (Zr,Ti)Ni(Sn,Sb) and P-type (Zr,Ti)Co(Sn,Sb) thermoelectric materials6High thermoelectric performance in hollandite-type K Ti8O16-based oxides with complex crystal structure1Electronic, optical, elastic, and thermal properties of the half-Heusler-derived Ti2FeNiSb2: A DFT study14Interstitial Defect Modulation Promotes Thermoelectric Properties of p‐Type HfNiSn21Self-aligned shadow masking for antimony telluride growth: Novel advancements in single-leg thermoelectric array design5Improving thermoelectric properties in double half-Heusler M8FexNi8−xSb8 (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection5Strategic Design and Mechanistic Understanding of Vacancy‐Filling Heusler Thermoelectric Semiconductors12Double half-Heusler alloys X 2 Ni 2 InSb ( X = Zr , Hf ) with promising thermoelectric performance: The role of varying structural phases14Enhanced Thermoelectric Performance of Bi-Based Half-Heusler Compounds XYBi (X: Ti, Zr, Hf; Y: Co, Rh, Ir)19Exploring the thermoelectric performance of NiFeMnAl and ZnFeVAl as novel quaternary Heusler compounds5Predictions of new KTaSn half-Heusler compound for spintronic, thermoelectric and optoelectronic applications: A first-principles study10Effects of the Fe/Ni ratio in double half-Heusler composition HfFe 1− x Ni x Sb10Discovery of (Sc,V)CoSb double half-Heusler alloys with low lattice thermal conductivity9Pivotal role of Sb vacancies in quaternary half-Heusler thermoelectrics7Thermoelectric performance of Li-based Heusler compounds: a multiscale computational review0Exploring composition space by Nb and Sn substitution, microstructure and Seebeck behaviour in Zr2FeNiSb2 double half-Heusler compound4Elucidating the Role of Hierarchical Bonding, Electronegativity, and Chemical Pressure on the Thermoelectric Properties of Double Half Heuslers2Comprehensive Study of ZrNiIn0.5Sb0.5 Double Half-Heusler Properties for Thermoelectric and Spintronics Applications: Intrinsic Homogeneity Optimization and Extrinsic Sc Doping Effects5Entropy-Stabilized Half-Heuslers (TiHf)1/2(Fe1–xCoNi1+x)1/3Sb with Highly Reduced Lattice Thermal Conductivity6Advances and future perspectives in thermoelectric cooling technology59eDoping: A high-throughput software package for evaluating point defect doping limits in semiconductor and insulator materials6Stabilization of 19‐Electron Half‐Heuslers: Vacancy Filling as a Pathway Toward Robust Thermoelectric Semiconductors5Magnetics for Thermoelectric Enhancement39Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6Improved thermal stability of NbCoSn half-Heusler compounds via Sb doping-induced complementary point defect evolution2Half-Heusler compounds and devices for mid-high temperature thermoelectric applications5Development of n-type Ti2CoNiSb2 double half-Heusler compound by the breaking of valence-balanced rule and achieving high thermoelectric performance via Bi/Cu co-doping2Direct evidence for electron-phonon interaction-driven phonon transport attenuation above ambient temperature2Comprehensive landscape and simple rules for transition metal Heusler semiconductors2Phase penetration: key drivers in barrier layer failure of Hf-free Half-Heusler thermoelectric modules2Protection of N-Type (Ni,Fe)TiSb Half-Heusler Materials against Static and Cyclic Oxidation Using a Si-Doped Cr Coating0Balancing the Competing Effects of Carrier and Phonon Transport Mechanisms to Enhance the Thermoelectric Properties of p‐Type T i 2 Z r 2− x H f 2 N b 2 F e 5.6 N i 2.4 S b 8 Double Half‐Heusler Alloys via Cation Vacancy Engineering0Strategies to Suppress Thermal Conductivity in Half-Heusler Compounds for Thermoelectric Applications: A Comprehensive Review8Influence of point defects on thermal conductivity in TiFe x Ni 1 − x Sb alloys0First-principles investigation of thermoelectric properties in XFe0.5Ni0.5Z (X=Ti, Zr, Hf; Z=Sb, Bi) double half-Heusler: ZrFe0.5Ni0.5Bi with high and symmetric ZT in both n/p-type configurations0Radioisotope thermoelectric generators: Evolution, materials, and future prospects11Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Band degeneracy and convergence in high performing thermoelectric materials17Exploring the Electronic and Thermoelectric properties of FeMnZ (Z = P, As) Half-Heusler Alloys for Spintronics: A DFT Insight2Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications20Ab initio prediction of large thermoelectric effect in distorted Heusler alloy Ti-Fe-Sb compound0Discovery of Half-Heusler Alloys with Intrinsically Low Lattice Thermal Conductivity via the Equivalent Valence Electron Principle4Cu-based thermoelectrics: Frontiers, challenges, and prospects11Cobalt‐Induced Strong Anharmonicity Coupled With Hierarchical Defect and Band Structure Engineering for Enhanced n‐ and p‐Type Thermoelectric Performance in ZrFe 0.5 Ni 0.5 Sb Double Half‐Heuslers2Favorable half-Heusler structure of synthesized TiCoSb alloy: A theoretical and experimental study0Average Atomic Size Mismatch Engineering Achieving High Sulfur Solubility in Bi 2 Te 3 for Thermoelectric Power Generation1Scattering-tuned metal thermoelectrics, a new paradigm0Additive Manufacturing of Energy Functional Materials: Structural Batteries, Thermoelectric, and Magnetic Alloys0Additive Manufacturing of Functionally Graded Metallic Materials: Design Strategies and Applications1Metal Additive Manufacturing of Smart and Functional Materials: A Comprehensive Review0Discovery of record-breaking ZrHfCoNiSnSb thermoelectric materials featuring intrinsically ultralow lattice thermal conductivity0Thermoelectric performance enhancement of 18-electron Ti0.75NiSb half-Heusler alloy via Fe substitution0Full-temperature-range thermoelectric materials for sustainable waste-heat recovery: Temperature matching, transport engineering and device integration0Resonant Levels and Optimized Thermoelectric Performance in Cr‐Filled ZrCoBi 0.8 Sn 0.20

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  2. Impurity tracking enables synthesis of TiFe1-Ni Sb half-Heusler compounds with high purity

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  3. Structural distortion dependence of thermoelectric properties in CoFeZrSi Heusler material

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  4. Achieving high room-temperature thermoelectric performance in cubic AgCuTe

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  10. Vibrational Entropy Stabilizes Distorted Half-Heusler Structures

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  16. Design of half-heusler thermoelectric compound TiFe0.5Ni0.5Sb with special quasi-random structure using 18-electron rule

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  17. Sublattice Short-Range Order and Modified Electronic Structure in Defective Half-Heusler Nb0.8CoSb

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  33. Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures

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  35. 2 + 2 = 3: Making Ternary Phases through a Binary Approach

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  36. Enhanced Thermoelectric Properties of Ti2FeNiSb2 Double Half‐Heusler Compound by Sn Doping

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  37. Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties

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  38. Discovery of a Slater–Pauling Semiconductor ZrRu1.5Sb with Promising Thermoelectric Properties

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  41. Designing vacancy-filled Heusler thermoelectric semiconductors by the Slater-Pauling rule

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  42. Improved thermoelectric and mechanical performance of Sb2Te3-based materials toward the segmented operation

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  43. A comparative investigation of different exchange‐correlation functionals oriented prediction of structural, electronic, optical, and transport properties of the novel quaternary LiTiCoSn

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  44. Entropy engineering: A simple route to both p- and n-type thermoelectrics from the same parent material

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  45. Thermoelectric properties of Cu‐Doped Heusler compound Fe2‐xCuxVAl

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