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RESEARCH PAPER · Energy & Environmental Science · 2018

A valence balanced rule for discovery of 18-electron half-Heuslers with defects

Shashwat Anand, Kaiyang Xia, Vinay I. Hegde, Umut Aydemir, Vancho Kocevski, Tiejun Zhu, Chris M. Wolverton, Gerald Jeffrey Snyder

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A valence balanced rule for discovery of 18-electron half-Heuslers with defectsOriginalCost effective synthesis of p-type Zn-doped MgAgSb by planetary ball-milling with enhanced thermoelectric properties31Advances in thermoelectrics591Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66Crystal Structure Prediction via Deep Learning355Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule94Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials76High-ZT half-Heusler thermoelectrics, Ti0.5Zr0.5NiSn and Ti0.5Zr0.5NiSn0.98Sb0.02: Physical properties at low temperatures43Double Half-Heuslers187Low thermal conductivity and promising thermoelectric performance in A x CoSb (A = V, Nb or Ta) half-Heuslers with inherent vacancies25Short-range order in defective half-Heusler thermoelectric crystals119Thermoelectric transport trends in group 4 half-Heusler alloys22An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity2Thermoelectric Performance of Rapidly Microwave-Synthesized α-MgAgSb with SnTe Nanoinclusions38Extraordinary thermoelectric performance in MgAgSb alloy with ultralow thermal conductivity94Energy, Phonon, and Dynamic Stability Criteria of Two-Dimensional Materials137Manipulation of Ni Interstitials for Realizing Large Power Factor in TiNiSn‐Based Materials50Creep behavior and postcreep thermoelectric performance of the n-type half-Heusler alloy Hf0.3Zr0.7NiSn0.98Sb0.0233Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors44Half Heusler compounds: promising materials for mid-to-high temperature thermoelectric conversion89Design of High‐Performance Disordered Half‐Heusler Thermoelectric Materials Using 18‐Electron Rule144Thermoelectric transport trends in group 4 half-Heusler alloys28Determination of structural disorder in Heusler-type phases17Enhanced Thermoelectric Performance of Zr 1– x Ta x NiSn Half-Heusler Alloys by Diagonal-Rule Doping47Structural and magnetic analyses of the FexCo1−xTiSb alloy system: Fe0.5Co0.5TiSb as a prototypical half-Heusler compound4Gapped metals as thermoelectric materials revealed by high-throughput screening31Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials50Prediction of improved thermoelectric performance by ordering in double half-Heusler materials59Thermoelectric transport of semiconductor full-Heusler VFe 2 Al58Unveiling the phonon scattering mechanisms in half-Heusler thermoelectric compounds103Structural, electronic, magnetic and thermoelectric properties of inverse Heusler alloys Ti2CoSi, Mn2CoAl and Cr2ZnSi by employing Ab initio calculations29A new defective 19-electron TiPtSb half-Heusler thermoelectric compound with heavy band and low lattice thermal conductivity37Vibrational Entropy Stabilizes Distorted Half-Heusler Structures17Electronic 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 merit36MCo1.5Sn (M = Ti, Zr, and Hf) ternary compounds: a class of three-quarter Heusler compounds22Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Half-Heusler Structures with Full-Heusler Counterparts: Machine-Learning Predictions and Experimental Validation44Tunable e g Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction**96TunableegOrbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction**13Sublattice Short-Range Order and Modified Electronic Structure in Defective Half-Heusler Nb0.8CoSb18Advances in half-Heusler alloys for thermoelectric power generation274Contrasting Role of Bismuth Doping on the Thermoelectric Performance of VFeSb Half-Heusler22Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9Recent developments in half-Heusler thermoelectric materials14Search of stable structures in cation deficient (V,Nb)CoSb half-Heusler alloys by an atomic cluster expansion8First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25Theoretical investigation of novel half Heusler compounds MRhSb (M = Nb & Ta): For optoelectronic and thermoelectric applications2Effect of Cu-doping on the magnetic and electrical transport properties of three-quarter Heusler alloy ZrCo1.5Sn4Half-Heusler thermoelectric materials133Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors79Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34A Systematic Approach for Semiconductor Half-Heusler47First principles study on electronic properties and mechanical stability of HfRhZ (Z = As and Sb) half Heusler alloys12Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule3Conduction 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 material38Controlling the Carrier and Phonon Transport Behavior of Snse Via Stoichiometric Adjustment2Discovery of triple half-Heusler Mg 2 VNi 3 Sb 3 with low thermal conductivity18Thermodynamic Guidelines for Maximum Solubility13The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors18Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor27Thermodynamic approaches to determine the vacancy concentration in defective Nb1-CoSb half-Heusler thermoelectric materials13Interplay Between Electronic States and Structural Stability in Cation-Deficient VCoSb, NbCoSb, and TaCoSb Half-Heuslers7Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys33Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study8Crystallographic design for half-Heuslers with low lattice thermal conductivity36Entropy engineering induced low thermal conductivity in medium-entropy (Zr, Ti, Hf)CoSb triple half-Heusler compounds20Electron count dictates phase separation in Heusler alloys2Effect of Co addition on magneto structural characteristics of Ni50−xCoxMn30Al20 Heusler alloys obtained by mechanical alloying process4Explaining the electronic band structure of half-Heusler thermoelectric semiconductors for engineering high valley degeneracy25First principle calculations of the structural, elastic, electronic and transport properties of XRuAs (X = Ta and V)21Structural Understanding of the Slater–Pauling Electron Count in Defective Heusler Thermoelectric TiFe1.5Sb as a Valence Balanced Semiconductor10Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14MgPdSb─An Electron-Deficient Half-Heusler Phase5Planar Zintl-phase high-temperature thermoelectric materials XCuSb (X = Ca, Sr, Ba) with low lattice thermal conductivity40Magnetically Enhanced Thermoelectric Performance of Ti0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites11Off‐Stoichiometry Quaternary Heusler‐Like Semiconductors with Magnetism and Disorder2Machine learned synthesizability predictions aided by density functional theory30An introduction to the theory of inorganic solid surfaces2Advances in Versatile GeTe Thermoelectrics from Materials to Devices157Low Lattice Thermal Conductivity in a Wider Temperature Range for Biphasic-Quaternary (Ti,V)CoSb Half-Heusler Alloys19Ink casting and 3D-extrusion printing of the thermoelectric half-Heusler alloy Nb1-xCoSb14Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17Alloyed triple half-Heuslers: a route toward high-performance thermoelectrics with intrinsically low lattice thermal conductivity10Preparation and thermoelectric properties of Sc-doped Ti1–xNiSb half-Heusler alloys1Transport phenomena of TiCoSb: defect induced modification in the structure and density of states4Properties of the double half-heusler alloy ScNbNi2Sn2 with respect to structural, electronic, optical, and thermoelectric aspects24Electronic properties of half-Heusler compounds XCrSb (X = Fe, Ru, Os): Potential applications as spintronics and high-performance thermoelectric materials32First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications32Structural properties of non-stoichiometric Fe–Ti–Sn and Fe–V–Al Heusler alloys1Optimization of Chemical Bonding through Defect Formation and Ordering─The Case of Mg7Pt4Ge43Structure and thermoelectric property evolution of TiFe1.1−xNixSb with the filling of Ni12Ab initio predictions of thermoelectric, mechanical, and phonon characteristics of FeTiSe half-Heusler compound9Metal Deficiency Tailored by the 18-Electron Rule Stabilizes Metal-Based Inorganic Compounds1Vacancy-mediated anomalous phononic and electronic transport in defective half-Heusler ZrNiBi39Structure and thermoelectric properties of half-Heusler-like TiFeCu Sb alloys12A theoretical investigation of 18-electron half-Heusler tellurides in terms of potential thermoelectric value6Thermoelectric and mechanical performance of NiTiAl Heusler compound11Bonding properties of Rubik's-cube-like Slater-Pauling Heusler semiconductors for thermoelectrics4Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds9Power 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 fabrication3Revealing the phonon properties for thermoelectric materials by neutron scattering9The interplay of chemical bonding and thermoelectric properties in doped cubic GeTe11The Case for a Defect Genome Initiative23Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb8Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys8DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors19Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics64Mechanical and thermoelectric response of 18-valence electron half-Heusler tellurides XFeTe (X=Ti, Hf): A theoretical perspective13Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5Tailoring the physical characteristics of ScTaPd2Sn2 and ScTaPt2Sn2 double half-Heusler compound for thermoelectric applications4A DFT study of the physical properties of novel vanadium-based half-Heusler alloys VYAl (Y = Ni,Pd, and Pt) pertinent to their optoelectronics application7Active Learning for Rapid Targeted Synthesis of Compositionally Complex Alloys3Strain induced ductile to brittle transitions of NiNbAl half-Heusler alloy12DFT STUDY ON STRUCTURAL, ELECTRONIC, MAGNETIC, AND THERMOELECTRIC PROPERTIES OF HALF-HEUSLER COMPOUNDS FeXSb (X = V, Cr, and Mn)0Strategic Design and Mechanistic Understanding of Vacancy‐Filling Heusler Thermoelectric Semiconductors12Semiconducting Heusler Compounds beyond the Slater-Pauling Rule11Entropy stabilized Heusler alloys for thermoelectric applications2Performance advancements in P-type TaFeSb-based thermoelectric materials through composition and composite optimizations23Effects 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 conductivity9Accelerating discovery of vacancy ordered 18-Valence electron Half-Heusler compounds: A synergistic approach of machine learning and density functional theory0Achieving high thermoelectric performance of triple half-Heusler compositions enabled by high-throughput screening3Interplay between intrinsic defects and optoelectronic properties of semi-Heusler gapped metals1The Single-Phase Composition and Thermoelectric Performance of Defective Half-Heusler Ti1- X Nisb Prepared by Levitation Melting0Highly efficient XCoSi (X=V, Nb, Ta) compounds for thermoelectricity: a density functional theory approach4First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys5Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)10Ultra-low lattice thermal conductivity in 18 VEC quaternary Heusler alloys—Efficient thermoelectric materials4Tunable Vacancy Order and Emergent Functionalities in Half‐Heusler Crystals14Stabilization of 19‐Electron Half‐Heuslers: Vacancy Filling as a Pathway Toward Robust Thermoelectric Semiconductors5Thermoelectric Properties of Bi-Added Nb 0.83 CoSb with Induced Conductive Network and Co Off-Centering1Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds12The single-phase composition and thermoelectric performance of defective half-Heusler Ti1-NiSb prepared by levitation melting1A study of the properties of ZrNiSb defective half-Heusler alloy for thermoelectric and spintronic applications2Comprehensive landscape and simple rules for transition metal Heusler semiconductors2Review of high-entropy thermoelectric materials: Design, synthesis, characterization, and properties5Ab initio study of the vanadium-based half Heusler alloys VRh Z ( Z = Ge , Si , Sn ) as potential thermoelectric materials2Strategies to Suppress Thermal Conductivity in Half-Heusler Compounds for Thermoelectric Applications: A Comprehensive Review8Manipulating defects leads to high thermoelectric performance in p-type FeVSb-based Half-Heusler materials0Enhanced thermoelectric performance of 18-electron Ti0.75NiSb-based compound via Co substitution0First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications20Design Principles and Experimental Evidence for Semiconducting Heusler Thermoelectrics by Vacancy‐Filling0A comprehensive study of the new Ta-based DHH alloys Ta2Ir2Z’Z’’ (Z’ = Al, Z’’ = Sb, Bi): promising candidates for energy harvesting and optical telecommunication applications1Interplay between Cu Delocalization and Bonding Anisotropy on the Thermoelectric Performance of Double-Cation Chalcohalides CuBiSeX 2 (X = Cl, Br)1Structural Disorder Engineered Thermoelectric Materials11Introducing multi-scale scattering centers into NbCoSb half-Heusler alloys via vacancy engineering to achieve high-performance thermoelectric properties1Favorable half-Heusler structure of synthesized TiCoSb alloy: A theoretical and experimental study0Exploring the Thermoelectric, Phonon, and Spin‐Optical Performance of RhVBi Half‐Heusler Compound: A First‐Principles Approach via DFT1

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  13. Thermoelectric Performance of Rapidly Microwave-Synthesized α-MgAgSb with SnTe Nanoinclusions

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  38. Tunable e g Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction**

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  44. Recent developments in half-Heusler thermoelectric materials

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  49. Half-Heusler thermoelectric materials

    Applied Physics Letters · 2021-04-05

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  50. Charge-carrier-mediated lattice softening contributes to high zT in thermoelectric semiconductors

    Joule · 2021-04-07

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