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RESEARCH PAPER · Physical review. B./Physical review. B · 2017

Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures

Yonggang G. Yu, Xiuwen Zhang, Alex Zunger

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Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structuresOriginalThe role of negatively charged oxygen vacancies upon β-MnO2 conductivity25Valence-band offsets of CoTiSb/In0.53Ga0.47As and CoTiSb/In0.52Al0.48As heterojunctions12Improved thermoelectric properties of TiNiSn through enhancing strain field fluctuation9Native defects in the Co2TiZ (Z=Si,Ge,Sn) full Heusler alloys: Formation and influence on the thermoelectric properties29Intrinsic Defect Physics in Indium-based Lead-free Halide Double Perovskites94Instilling defect tolerance in new compounds298Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation29Native defects and impurity band behavior in half-Heusler thermoelectric NbFeSb10Self-propagation high-temperature synthesis of half-Heusler thermoelectric materials: reaction mechanism and applicability41Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory57Design of n‐Type Transparent Conducting Oxides: The Case of Transition Metal Doping in In2O383Prediction of Novel p‐Type Transparent Conductors in Layered Double Perovskites: A First‐Principles Study65Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles66Approaches to design inorganic semiconductors while maintaining structural motifs2Thermoelectric properties of chemically substituted full-Heusler Fe2TiSn1−xSbx(x=0,0.1,and0.2) compounds14Electronic structure of epitaxial half-Heusler Co1-xNixTiSb across the semiconductor to metal transition1Enhancing the Thermoelectric Performance of Self-Defect TiNiSn: A First-Principles Calculation14Synthesis and Structural Characterization of Sb-Doped TiFe2Sn Heusler Compounds5Theoretical design of multifunctional half-Heusler materials based on first-principles calculations7Unique ion diffusion properties in lead-free halide double perovskites: A first-principles study21Physical, electronic and thermoelectric properties of [001] surfaces of TiCoSb half-Heusler compound5Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications27Manipulation of Ni Interstitials for Realizing Large Power Factor in TiNiSn‐Based Materials50Heusler interfaces—Opportunities beyond spintronics?24Green Emission Induced by Intrinsic Defects in All-Inorganic Perovskite CsPb2Br550Hole localization in thermoelectric half-Heusler (Zr0.5Hf0.5)Co(Sb 1 − x Sn ) thin films4Band structure, thermoelectric properties, effective mass and electronic fitness function of two newly discovered 18 valence electrons stable half-Heusler TaX(X=Co,Ir)Sn semiconductors: A density functional theory approach11Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation50Messungen an μm‐Proben – ein alternativer Weg zur Untersuchung intrinsischer Eigenschaften von Festkörper‐Materialien am Beispiel des Halbleiters TaGeIr1Micro‐Scale Device—An Alternative Route for Studying the Intrinsic Properties of Solid‐State Materials: The Case of Semiconducting TaGeIr15Defect Engineering for Enhancement of Thermoelectric Performance of (Zr, Hf)NiSn-Based n-type Half-Heusler Alloys64Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films8First-principles calculations of finite temperature electronic structures and transport properties of Heusler alloy Co2MnSi20Thermoelectric Performance of the Half-Heusler Phases R Ni Sb ( R = Sc , Dy , Er , Tm , Lu ): High Mobility Ratio between Majority and Minority Charge Carriers46Advances in half-Heusler alloys for thermoelectric power generation274Explanation 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 expansion8Understanding Doping of Quantum Materials170Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study13Investigation of Electronic and Thermoelectric Properties of Bulk and [001] Thin Film Structures of Half-Heusler Compound TiNiSn: A DFT Study6Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Campbell penetration depth in low carrier density superconductor YPtBi13Reduced Lattice Thermal Conductivity for Half-Heusler ZrNiSn through Cryogenic Mechanical Alloying51Structure and magnetism in epitaxial Fe1+xVSb nanocomposite films2Identifying the fingerprints of topological states by tuning magnetoresistance in a semimetal: The case of topological half-Heusler Pt 1 − x Au x LuSb4A mechanistic view of defect engineered VFeSb half-Heusler alloys10Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations10Thermodynamic Guidelines for Maximum Solubility13Interplay Between Electronic States and Structural Stability in Cation-Deficient VCoSb, NbCoSb, and TaCoSb Half-Heuslers7In Situ Evolution of Secondary Metallic Phases in Off-Stoichiometric ZrNiSn for Enhanced Thermoelectric Performance34Roles of Defects and Sb-Doping in the Thermoelectric Properties of Full-Heusler Fe2TiSn3Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires7A Convergent Understanding of Charged Defects29Discovery of YbNiSb-Based Half-Heusler Alloys as Promising Thermoelectric Materials10Off‐Stoichiometry Quaternary Heusler‐Like Semiconductors with Magnetism and Disorder2Intrinsic defects in B-site columnar-ordered halide double perovskites Cs 2 AgPdBr 51Unveiling the structure-property relationship in metastable Heusler compounds by systematic disorder tuning15The role of interstitial Cu on thermoelectric properties of ZrNiSn half-Heusler compounds26Enhancing the Thermoelectric Properties via Modulation of Defects in P‐Type MNiSn‐Based (M = Hf, Zr, Ti) Half‐Heusler Materials35Effect of Pt vacancies on magnetotransport of Weyl semimetal candidate GdPtSb epitaxial films3The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects25Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS217Crystallographic defects in Weyl semimetal LaAlGe7Interstitial Defect Modulation Promotes Thermoelectric Properties of p‐Type HfNiSn21High Defect Tolerance in Heavy‐Band Thermoelectrics19Full-shell d-orbitals of interstitial Ni and anomalous electrical transport in Ni-based half-Heusler thermoelectric semiconductors3Optimizing the n -type carrier concentration of an InVO 4 photocatalyst by codoping with donors and intrinsic defects8Entropy-Stabilized Half-Heuslers (TiHf)1/2(Fe1–xCoNi1+x)1/3Sb with Highly Reduced Lattice Thermal Conductivity6Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3P-type dopability in Half-Heusler thermoelectric semiconductors12Role of Pt and Bi on the giant spin Hall effect in topological semimetal YPtBi1Ultrahigh Seebeck Coefficient and Power Factor in Low‐Temperature Fused Ag 2 Se Films via Superionic‐Driven Plastic Deformation9First-principles characterization of the native defect landscape across ZrIrSb and related half-Heusler chemistries0Functional dependence of d-state bonding and magnetovolume effects in Heusler alloys0Recent advances and challenges in thermoelectrics toward near-room-temperature and high-temperature applications20First-principles insights into the structural and functional properties of ZrCoSb and NbCoSn Half-Heusler compounds0Phase stability and electronic properties of Cubic PtY, Pt2Y, Pt3Y, PtSc Pt3Sc and orthorhombic PtY, PtY2, PtY3 PtSc2 platinum-based alloys: A first principles DFT study0Investigations of Defect Physics and Quenching Effect for Optimizing n- type Carrier Concentration in CuWO 4 Photocatalyst4First-principles density functional theory study of physical properties of half-Heusler XSnPt compounds (X = V, Nb, and Ta) for high-temperature structural application1Exceptional Rare‐Earth Half‐Heusler Thermoelectrics With Sublattice Softening1First-principles investigation of structural, mechanical, electronic, and thermophysical properties of Ti6X2B compounds (X = Si, Sn, Pb, N, P, As, Sb)0Synthesis and thermoelectric properties of rare-earth-based half-Heusler compounds with large enthalpy of formation0Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects0

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