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RESEARCH PAPER · Nature Communications · 2016

Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

Yoyo Hinuma, Taisuke Hatakeyama, Yu Kumagai, Lee A. Burton, Hikaru Sato, Yoshinori Muraba, Soshi Iimura, Hidenori Hiramatsu, Isao Tanaka, Hideo Hosono, Fumiyasu Oba

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Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesisOriginalCarcinoma and related lesion in dog stomach induced by oral administration of N-methyl-N'-nitro-n-nitrosoguanidine.16First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor CaZn2N2 under Pressure9Ammonothermal Synthesis of Novel Nitrides: Case Study on CaGaSiN345Band structure diagram paths based on crystallography835Overview of Bayesian Optimization in Materials Science4Prediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations0Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation85Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design11Ammonothermal Synthesis of Earth‐Abundant Nitride Semiconductors ZnSiN2 and ZnGeN2 and Dissolution Monitoring by In Situ X‐ray Imaging61Design of Metastable Tin Titanium Nitride Semiconductor Alloys35Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles42Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides173Full Sputtering Deposition of Thin Film Solar Cells: A Way of Achieving High Efficiency Sustainable Tandem Cells?12Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides140First-principles screening of structural properties of intermetallic compounds on martensitic transformation23Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure70Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N2, Mn‐IV‐N2 and Li‐IV2‐N3 (IV=Si, Ge)56Systematic studies of the structural and optoelectronic characteristics of CaZn2X2(X = N, P, As, Sb, Bi)39High-speed prediction of computational fluid dynamics simulation in crystal growth67Physical properties of magnesium nitridophosphate (Mg2PN3) compound1Single-layer ZnMN 2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts27Synthesis and Structures of Novel Solid-State Electrolytes1Ta 3 N 5 nanoparticles/TiO 2 hollow sphere (0D/3D) heterojunction: facile synthesis and enhanced photocatalytic activities of levofloxacin degradation and H 2 evolution59Assessing the performance of the Tran–Blaha modified Becke–Johnson exchange potential for optical constants of semiconductors in the ultraviolet–visible light region37Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn245Predicting the volumes of crystals11Ammonothermal Synthesis of Nitrides: Recent Developments and Future Perspectives65Redox-Mediated Stabilization in Zinc Molybdenum Nitrides72Chemical environment and functional properties of highly crystalline ZnSnN2 thin films deposited by reactive sputtering at room temperature46Point Defects and p -Type Doping in ScN from First Principles62Design and exploration of semiconductors from first principles: A review of recent advances183Multifunctional structural design of graphene thermoelectrics by Bayesian optimization136Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles46Ammonothermal Synthesis, Optical Properties, and DFT Calculations of Mg2PN3 and Zn2PN333Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials29The 2019 materials by design roadmap322Sr-doped LaMoN3 and LaWN3: New degenerate p-type nitrides23Accelerating high-throughput searches for new alloys with active learning of interatomic potentials357Reactive Epitaxial Formation of a Mg–P–Zn Ternary Semiconductor in Mg/Zn3P2 Solar Cells13First-principles investigations of structural stability and electronic band structure of CH3NH2BiI3 for lead-free perovskite solar cell application2Machine Learning Approaches for Process Optimization13Temperature Effect on ZnGeN2/GaN Multiwell Quantum Solar Cells2Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study36Towards ultimate impedance of phonon transport by nanostructure interface36Zn 2 SbN 3 : growth and characterization of a metastable photoactive semiconductor48Estimation of Thermodynamic and Interfacial Parameters of Metallic Materials by Molecular Dynamics Simulations33Ultranarrow-Band Wavelength-Selective Thermal Emission with Aperiodic Multilayered Metamaterials Designed by Bayesian Optimization170Accessing Metastability in Heterostructural Semiconductor Alloys9First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs142Composition, structure, and semiconducting properties of Mg x Zr 2− x N 2 thin films27Emerging inorganic solar cell efficiency tables (Version 1)71A map of the inorganic ternary metal nitrides430Charting stability space6Structural and magnetic properties of transition-metal doped scandium nitride (ScN): Spin density functional theory11Ternary nitride semiconductors in the rocksalt crystal structure92Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods357Heteroepitaxial Thin-Film Growth of a Ternary Nitride Semiconductor CaZn2N224Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study56Achieving non-degenerate Zn3N2 thin films by near room temperature sputtering deposition10Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning49Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure454Tunable Light Emission through the Range 1.8–3.2 eV and p-Type Conductivity at Room Temperature for Nitride Semiconductors, Ca(Mg1–xZnx)2N2 (x = 0–1)23Machine Learning Interatomic Potentials as Emerging Tools for Materials Science1037Solid Solutions of Grimm–Sommerfeld Analogous Nitride Semiconductors II‐IV‐N 2 (II=Mg, Mn, Zn; IV=Si, Ge): Ammonothermal Synthesis and DFT Calculations22Materials Informatics for Process and Material Co-Optimization7Inverse Design of Solid-State Materials via a Continuous Representation379Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System70High-performance ternary alkali nitrides for renewable energy applications12Highly accurate prediction of material optical properties based on density functional theory66Metal–Organic Chemical Vapor Deposition of ZnGeGa2N412Data-driven exploration for pressure-induced superconductors using diamond anvil cell with boron-doped diamond electrodes and undoped diamond insulating layer12Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials49Doping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectrics23Fast material search of lithium ion conducting oxides using a recommender system27High pressure: a feasible tool for the synthesis of unprecedented inorganic compounds34Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory27Facile One‐step Synthesis of Zn1–xMnxSiN2 Nitride Semiconductor Solid Solutions via Solid‐state Metathesis Reaction10Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron19Superconducting praseodymium superhydrides143Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals49Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)40Electronic structure investigation of wide band gap semiconductors—Mg 2 PN 3 and Zn 2 PN 3 : experiment and theory7Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors36Synthesis of New Nitride Alloys with Mg by Plasma‐Assisted Molecular Beam Epitaxy2High‐throughput computational materials screening and discovery of optoelectronic semiconductors100Data-Mining Element Charges in Inorganic Materials0Effect of annealing temperature on thermoelectric properties of zinc nitride thin films grown by thermal evaporation method16Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries9Structural, electronic, optoelectronic and transport properties of LuZnCuAs2 compound: First principle calculations under DFT29Probing into the global structural prediction, physical and electronic properties of A-X (A = Ca, Sr, Ba; X = La, Nd, Sm) binary intermetallic alloys9Data-Mining Element Charges in Inorganic Materials5Numerical study of solar cells based on ZnSnN2 structure52Unraveling crystal symmetry and strain effects on electronic band structures of SiC polytypes11Monoclinic YFe12 phases predicted from first principles6Experimental validation of high thermoelectric performance in RECuZnP 2 predicted by high-throughput DFT calculations65Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors9The role of disorder in the synthesis of metastable ternary nitrides2Theoretical study on the Y-Ba-H hydrides at high pressure9A cage boron allotrope with high superconductivity at ambient pressure22Ammonothermal Materials0Explorative Synthesis of Novel Nitride Compounds by Ammonothermal Synthesis1Geometrical design of a crystal growth system guided by a machine learning algorithm38On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space17The Potential of Nitride Materials1Theoretical investigation of tetrahedral distortion of four-coordinate iron( ii ) centres in FePd(CN) 45Preparation of iron(IV) nitridoferrate Ca4FeN4 through azide-mediated oxidation under high-pressure conditions25Room-temperature synthesis of earth-abundant semiconductor ZnSiN2 on amorphous carbon6Probing configurational disorder in ZnGeN2 using cluster-based Monte Carlo39Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory13Ferroic properties and piezoelectric response of Mg2XN3 (X = V, Cr)8SrZn2N2 as a Solar Absorber: Theoretical Defect Chemistry and Synthesis by Metal Alloy Nitridation21Deep learning for ultra-fast and high precision screening of energy materials55Machine Learning Approaches Optimizing Semiconductor Manufacturing Processes11The Relationship Between Structure and Electric Property0The Relationship Between Structure and Electric Property1The Relationship Between Structure and Electric Property0Synthesis of Zn 2 NbN 3 ternary nitride semiconductor with wurtzite-derived crystal structure22Experimental Observation of Pressure-Induced Superconductivity in Layered Transition-Metal Chalcogenides (Zr,Hf)GeTe4 Explored by a Data-Driven Approach11DFTK: A Julian approach for simulating electrons in solids37Ternary Nitride Materials: Fundamentals and Emerging Device Applications96Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system7An insight into the electronic, optical and transport properties of promising Zintl-phase BaMg2P257Computational discovery of stable and metastable ternary oxynitrides38Superconductive Sodium Carbides with Pentagon Carbon at High Pressures22MBE-growth and characterization of Zn3N2 and Mg3N2 : from epitaxy to materials science0Unsupervised discovery of thin-film photovoltaic materials from unlabeled data37Phase diagrams and superconductivity of ternary Na-Al-H compounds at high pressure13Pressure-induced superconductivity in Li-Te electrides47Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn3N312Two-Step Solid-State Synthesis of Ternary Nitride Materials27Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization32Finding well-optimized special quasirandom structures with decision diagram2Growth of earth abundant material based thin films by sputtering technique for photovoltaics0An Ensemble Learning Platform for the Large-Scale Exploration of New Double Perovskites43Discovering the desirable physical properties of arsenic compounds AB 2 As 2 and their alloys: a theoretical study11Electrical properties of zinc nitride and zinc tin nitride semiconductor thin films toward photovoltaic applications8Silicon doping and N2 annealing effects on Zn3N2 thin film transistors7Study on superconducting Li–Se–H hydrides8Theoretical study on ferroelectric nitrides with super-wurtzite structures for solar energy conversion applications6Ground state electronic structure, optical and thermoelectric response of Zintl phase MgAl2X2 (X= C, Sb) for renewable energy applications37Interlayer exchange interaction driven topological phase transition in antiferromagnetic electride Gd2O15Revealing the stability and optoelectronic properties of novel nitride and phosphide semiconductors: A DFT prediction12Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials73Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides40Adaptive sampling methods via machine learning for materials screening9Nonsymmorphic band sticking in a topological superconductor14Orthorhombic ScB3 and hexagonal ScB6 with high hardness21Pressure-tuned one- to quasi-two-dimensional structural phase transition and superconductivity in LiP157Role of disorder in the synthesis of metastable zinc zirconium nitrides37Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials38

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  1. Carcinoma and related lesion in dog stomach induced by oral administration of N-methyl-N'-nitro-n-nitrosoguanidine.

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  2. First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor CaZn2N2 under Pressure

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  4. Band structure diagram paths based on crystallography

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  5. Overview of Bayesian Optimization in Materials Science

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  7. Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

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  8. Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design

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  9. Ammonothermal Synthesis of Earth‐Abundant Nitride Semiconductors ZnSiN2 and ZnGeN2 and Dissolution Monitoring by In Situ X‐ray Imaging

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  11. Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

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  16. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

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  17. Ammonothermal Synthesis and Optical Properties of Ternary Nitride Semiconductors Mg‐IV‐N2, Mn‐IV‐N2 and Li‐IV2‐N3 (IV=Si, Ge)

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  20. Physical properties of magnesium nitridophosphate (Mg2PN3) compound

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  21. Single-layer ZnMN 2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts

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  34. Ammonothermal Synthesis, Optical Properties, and DFT Calculations of Mg2PN3 and Zn2PN3

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  35. Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials

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  36. The 2019 materials by design roadmap

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  37. Sr-doped LaMoN3 and LaWN3: New degenerate p-type nitrides

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  38. Accelerating high-throughput searches for new alloys with active learning of interatomic potentials

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  39. Reactive Epitaxial Formation of a Mg–P–Zn Ternary Semiconductor in Mg/Zn3P2 Solar Cells

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  40. First-principles investigations of structural stability and electronic band structure of CH3NH2BiI3 for lead-free perovskite solar cell application

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  41. Machine Learning Approaches for Process Optimization

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  42. Temperature Effect on ZnGeN2/GaN Multiwell Quantum Solar Cells

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  43. Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study

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  44. Towards ultimate impedance of phonon transport by nanostructure interface

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  45. Zn 2 SbN 3 : growth and characterization of a metastable photoactive semiconductor

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  46. Estimation of Thermodynamic and Interfacial Parameters of Metallic Materials by Molecular Dynamics Simulations

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  47. Ultranarrow-Band Wavelength-Selective Thermal Emission with Aperiodic Multilayered Metamaterials Designed by Bayesian Optimization

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  48. Accessing Metastability in Heterostructural Semiconductor Alloys

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  49. First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs

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  50. Composition, structure, and semiconducting properties of Mg x Zr 2− x N 2 thin films

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