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RESEARCH PAPER · Nature Communications · 2015

Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

Feng Yun Yan, Xiuwen Zhang, Yonggang G. Yu, Liping Yu, Arpun R. Nagaraja, Thomas O. Mason, Alex Zunger

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Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elementsOriginalPrediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds429Research Update: Towards designed functionalities in oxide-based electronic materials30From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides20Von atomistischer Oberflächenchemie zu Nanokristallen funktionaler Chalkogenide1Drift-induced modifications to the dynamical polarization of graphene37Computational predictions of energy materials using density functional theory919Electronic structure and thermoelectric properties of Pb-based half-Heusler compounds: ABPb (A = Hf, Zr; B = Ni, Pd)50Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study23Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO4NO3 (A = NH4/Li, K)25P -type transparent conducting oxides412RETRACTED: Thermodynamic Stability of ABX Heavy Elements of TaIrGe, TiIrSb, TaIrSn and ZrIrSb TCOs Using the Half-Heusler Technique5Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory135Cu-based quaternary chalcogenide Cu 2 BaSnS 4 thin films acting as hole transport layers in inverted perovskite CH 3 NH 3 PbI 3 solar cells75Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe27Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe20Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities155High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide152Metal Ion Modeling Using Classical Mechanics390Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures85Accelerated discovery of new magnets in the Heusler alloy family284111-Type Semiconductor ReGaSi Follows 14e – Rules12Properties of half-Heusler compounds TaIrGe by using first-principles calculations23Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters20Atomic Layer Deposition of p‐Type Semiconducting Thin Films: a Review67Hybrid density functional study of bandgaps for 27 new proposed half-Heusler semiconductors50Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations35Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond202A valence balanced rule for discovery of 18-electron half-Heuslers with defects156Interfacial engineering in graphene bandgap238Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?102Machine Learning and High-Throughput Approaches to Magnetism6La 2/3 Sr 1/3 VO 3 Thin Films: A New p‐Type Transparent Conducting Oxide with Very High Figure of Merit52Study for material analogs of FeSb2 : Material design for thermoelectric materials14Inverse design in search of materials with target functionalities513Phonon-assisted optical absorption in BaSnO3 from first principles34Predicting the stability of ternary intermetallics with density functional theory and machine learning41Prediction of Novel p‐Type Transparent Conductors in Layered Double Perovskites: A First‐Principles Study65Machine Learning and Energy Minimization Approaches for Crystal Structure Predictions: A Review and New Horizons201Crystal Structure Prediction via Deep Learning355Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule94Approaches to design inorganic semiconductors while maintaining structural motifs2Exploring the impact of hydrostatic pressure on the structural, electronic and mechanical properties of ZrNiPb half-Heusler alloy: A DFT approach4Search for alternative magnetic tunnel junctions based on all-Heusler stacks20Temperature Dependent n‐Type Self Doping in Nominally 19‐Electron Half‐Heusler Thermoelectric Materials76Optical absorption driven by dynamical symmetry breaking in indium oxide20Machine learning, phase stability, and disorder with the Automatic Flow Framework for Materials Discovery0Theoretical design of multifunctional half-Heusler materials based on first-principles calculations7Design‐to‐Device Approach Affords Panchromatic Co‐Sensitized Solar Cells61Double Half-Heuslers187Short-range order in defective half-Heusler thermoelectric crystals119Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity17An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity2Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials30Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials61Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems22Transparent conducting materials discovery using high-throughput computing194First principles calculation of Manganese based half Heusler compounds2Machine Learning and High-Throughput Approaches to Magnetism5Computational functionality‐driven design of semiconductors for optoelectronic applications58Micro‐Scale Device—An Alternative Route for Studying the Intrinsic Properties of Solid‐State Materials: The Case of Semiconducting TaGeIr15EPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations50High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses127Response to Comment on “Prediction of Novel p‐Type Transparent Conductors in Layered Double Perovskites: A First‐Principles Study”6Boron phosphide as a p -type transparent conductor: Optical absorption and transport through electron-phonon coupling19High‐throughput computational materials screening and discovery of optoelectronic semiconductors100The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient52Reliable Prediction of New Quantum Materials for Topological and Renewable-Energy Applications: A High-Throughput Screening25Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations5Inverse design of compounds that have simultaneously ferroelectric and Rashba cofunctionality39First principle calculation of mechanical stability, opto-electronic and thermo-electric properties of TaIrGeSn (0 ≤ x ≤ 1) Half-Heusler alloy12An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes20First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloys31Ferri-chiral compounds with potentially switchable Dresselhaus spin splitting11A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites31Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9Review of high-throughput computational design of Heusler alloys84A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25Density Prediction Models for Energetic Compounds Merely Using Molecular Topology55A P-type mid-infrared transparent semiconductor LaSe2 film with small hole effective mass and high carrier concentration13Predictive Synthesis53Enhanced figure of merit of TaIrGe Half-Heusler alloy for thermoelectric applications under the effect of isotropic strain18Thermal Management Systems and Waste Heat Recycling by Thermoelectric Generators—An Overview61Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources56Decoding the conductance of disordered nanostructures: a quantum inverse problem3Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study1Unique Conduction Band Minimum of Semiconductors Possessing a Zincblende-Type Framework4Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors42Structural, Electronic, Magnetic, and Thermomagnetic Properties Co2fega Full-Heusler Alloys: First Principles Calculations and Monte Carlo Simulation0Systematic 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 Generators1Properties of the double half-heusler alloy ScNbNi2Sn2 with respect to structural, electronic, optical, and thermoelectric aspects24Half-metallic properties, optical behavior and thermodynamic stability of film surfaces [001] XVSi (X = Co, Rh) half-Heusler alloys.0Structural, optoelectronic, thermodynamic and thermoelectric properties of double half Heusler (DHH) Ti2FeNiSb2 and Ti2Ni2InSb compounds: A TB-mBJ study18Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds19Spin dependent tunneling and strain sensitivity in a Co 2 MnSb/HfIrSb magnetic tunneling junction: a first-principles study3Systematic study of stable palladium and nickel based half-Heusler compounds for thermoelectric generators3Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd2Si6Influence of structural modifications on mechanical and magnetic properties of Co2FeGa full Heusler alloys: A comparative study on L21 and XA structures10Structure and Thermoelectric Properties of Mg1–xTixNiSb Quaternary Half-Heusler Alloys8Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors18Recent Advances in Transparent Electrodes and Their Multimodal Sensing Applications74Roadmap on established and emerging photovoltaics for sustainable energy conversion37Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations3Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs6Exploring structural, electronic, mechanical, thermal, and optoelectronic properties of CoVGe Half-heusler using first-principle calculations1Hydration-mediated morphological and electronic tuning in layered double perovskites for p-type transparent conductors3Strategies to Suppress Thermal Conductivity in Half-Heusler Compounds for Thermoelectric Applications: A Comprehensive Review8Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Machine-learning-assisted density functional theory for predicting transparent conducting materials2A comprehensive study of the new Ta-based DHH alloys Ta2Ir2Z’Z’’ (Z’ = Al, Z’’ = Sb, Bi): promising candidates for energy harvesting and optical telecommunication applications1Material insights on electronic transport of charge and heat from first principles0Structural Disorder Engineered Thermoelectric Materials11Prediction of the structural, elastic, electronic and thermoelectric properties of quaternary Heusler compounds TaSiFeMn, TaAlCuCo and SrBaZnSi0Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening0

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  50. Short-range order in defective half-Heusler thermoelectric crystals

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