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RESEARCH PAPER · Journal of Materials Chemistry A · 2016

Design of nitride semiconductors for solar energy conversion

Andriy Zakutayev

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Design of nitride semiconductors for solar energy conversionOriginalOrigin of the wide band gap from 0.6 to 2.3 eV in photovoltaic material InN: quantum confinement from surface nanostructure15Random alloy fluctuations and structural inhomogeneities in c-plane In x Ga 1−x N quantum wells: theory of ground and excited electron and hole states22A Two-Step Absorber Deposition Approach To Overcome Shunt Losses in Thin-Film Solar Cells: Using Tin Sulfide as a Proof-of-Concept Material System0A Two-Step Absorber Deposition Approach To Overcome Shunt Losses in Thin-Film Solar Cells: Using Tin Sulfide as a Proof-of-Concept Material System29Harnessing Defect-Tolerance at the Nanoscale: Highly Luminescent Lead Halide Perovskite Nanocrystals in Mesoporous Silica Matrixes615A study of the elastic and electronic properties of III-nitride semiconductors1Band structure and photoconductivity of blue-green light absorbing AlTiN films9Synthesis, structure, and optoelectronic properties of II–IV–V 2 materials178Brief review of emerging photovoltaic absorbers90Effects of Hydrogen on Acceptor Activation in Ternary Nitride Semiconductors71Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N42High-throughput search of ternary chalcogenides for p-type transparent electrodes80Improved photoelectrochemical performance of GaN nanopillar photoanodes36The Development of Ternary Nitride Chemistry During the Last Few Decades0Band alignment and p -type doping of ZnSnN244Design 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 Nitrides173Identifying the Ground State Geometry of a MoN2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity54Mono- and Bilayer ZnSnN2 Sheets for Visible-Light Photocatalysis: First-Principles Predictions24Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells32Dynamical stabilization in delafossite nitrides for solar energy conversion29Recent advances in nanostructured metal nitrides for water splitting506Single-layer ZnMN 2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts27Redox-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 Principles62Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects44Band Offset Engineering in ZnSnN2-Based Heterojunction for Low-Cost Solar Cells66Design and exploration of semiconductors from first principles: A review of recent advances183Electronic Band Structure and Electrocatalytic Performance of Cu 3 N Nanocrystals39Evolution of metal nitriding and hydriding reactions during ammonia plasma-assisted ball milling14Preparation and characterization of Mn doped copper nitride films with high photocurrent response25Hierarchical CdS Nanorod@SnO2 Nanobowl Arrays for Efficient and Stable Photoelectrochemical Hydrogen Generation53Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors51Machine learning band gap and alignment of nitride semiconductors0Band gap and band alignment prediction of nitride-based semiconductors using machine learning85Perovskites with d-block metals for solar energy applications40Progress and prospects for accelerating materials science with automated and autonomous workflows228Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys35Rapid Development of Disruptive Photovoltaic Technologies1Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN2:O48Rare-earth magnetic nitride perovskites41Heterostructure of 1D Ta 3 N 5 Nanorod/BaTaO 2 N Nanoparticle Fabricated by a One‐Step Ammonia Thermal Route for Remarkably Promoted Solar Hydrogen Production164Optoelectronic properties of Cu3N thin films deposited by reactive magnetron sputtering and its diode rectification characteristics42Data mining new energy materials from structure databases57Ammonothermal Crystal Growth of ATaN2 with A = Na, K, Rb, and Cs and Their Optical and Electronic Properties7Composition, structure, and semiconducting properties of Mg x Zr 2− x N 2 thin films27Blue-green emission from epitaxial yet cation-disordered ZnGeN2−xOx29Nitride‐Derived Copper Modified with Indium as a Selective and Highly Stable Catalyst for the Electroreduction of Carbon Dioxide32A map of the inorganic ternary metal nitrides430Carrier Tuning in ZnSnN2 by Forming Amorphous and Microcrystalline Phases19Structural and magnetic properties of transition-metal doped scandium nitride (ScN): Spin density functional theory11Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods357Cu3N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes36Achieving non-degenerate Zn3N2 thin films by near room temperature sputtering deposition10Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System70High-performance ternary alkali nitrides for renewable energy applications12Review of high-throughput approaches to search for piezoelectric nitrides17Quantum engineering of intrinsic losses in the diluted nitride InAsN quantum dot intermediate band solar cell2Band modification of tin nitride thin films for green energy generation7Photothermally assisted photocatalytic conversion of CO 2 –H 2 O into fuels over a WN–WO 3 Z-scheme heterostructure67Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth19Influence of hydrogen and oxygen on the structure and properties of sputtered magnesium zirconium oxynitride thin films13Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu3N by Ultrafast Pump-Probe Spectroscopy18Epitaxial growth of rock salt MgZrN2 semiconductors on MgO and GaN14Modified p-GaN Microwells with Vertically Aligned 2D-MoS2 for Enhanced Photoelectrochemical Water Splitting48Large enhancement of the photocurrent density in N-doped Cu3N films through bandgap reduction13Solution‐Processable Epitaxial Metallic Delafossite Oxide Films42Review of ZnSnN2 semiconductor material42Current progress and challenges in photoelectrode materials for the production of hydrogen124Electronic, optical, and thermoelectric properties of sodium pnictogen chalcogenides: A first principles study47Recent advances in niobium-based semiconductors for solar hydrogen production78Epitaxial mist chemical vapor deposition growth and characterization of Cu 3 N films on (0001) α -Al 2 O 3 substrates6Spinel-Type nitride compounds with improved features as solar cell absorbers17An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm4Stability, electronic structures, and band alignment of two-dimensional IIA -IV- N2 materials13Robinson–Martin: Relating the 4¯3m and 6mm nonlinear piezoelectric tensors1Saw-Tooth Heat-Cycling Nitridation of Metallic Cu Yields First Photoactive p-Cu3N for PEC Applications5Pressure-induced ferroelectric phase of LaMoN322Equation of States and Ammonia Decomposition in Ammonothermal Systems1Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta 3 N 5 photoelectrodes34Low-dimensional magnetism in calcium nitridonickelate( ii ) Ca 2 NiN 26On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space17Synthesis of Cu 3 N and Cu 3 N–Cu 2 O multicomponent mesocrystals: non-classical crystallization and nanoscale Kirkendall effect5The Potential of Nitride Materials1Composite Nitride Nanoceramics in the System Titanium Nitride (TiN)-Aluminum Nitride (AlN) through High Pressure and High Temperature Sintering of Synthesis-Mixed Nanocrystalline Powders4Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models17Solid Nitrogen and Nitrogen‐Rich Compounds as High‐Energy‐Density Materials35Ab initio calculation of electronic and optical properties of CaNiN nitride and the signature of topological properties18From binary to multinary copper based nitrides – Unlocking the potential of new applications42Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory13Structure-Composition-Property Relationships in Antiperovskite Nitrides0Shallow Oxygen Substitution Defect to Deeper Defect Transformation Mechanism in Ta3N5 under Light Irradiation11Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis9Ternary Nitride Materials: Fundamentals and Emerging Device Applications96MBE-growth and characterization of Zn3N2 and Mg3N2 : from epitaxy to materials science0Site selective Ag doping in Cu3N and its consequences on structural and electronic properties: A DFT study7Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides22Assessment and prediction of band edge locations of nitrides using a self-consistent hybrid functional1Approaching Theoretical Band Gap of ZnSnN2 Films via Bias Magnetron Cosputtering at Room Temperature13Crystal and Electronic Structure of U7Te12-Type Tungsten Nitride Synthesized under High Pressure15Oxidation behavior of copper nitride thin films deposited by direct current magnetron sputtering9Two-Step Solid-State Synthesis of Ternary Nitride Materials27Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization32Critical Review, Recent Updates on Zeolitic Imidazolate Framework‐67 (ZIF‐67) and Its Derivatives for Electrochemical Water Splitting447National Renewable Energy Laboratory2558Bandgap renormalization and indirect optical absorption in MgSiN2 at finite temperature3Exploring the exemplary electronic and optical nature in NaInX2 (X = S, Se and Te) ternary type chalcogenides materials: A GGA+U and hybrid functionals study25Discovery and Development of Semiconductors and Structures for Photoelectrochemical Energy Conversion2Insight into the optoelectronic and thermoelectric nature of NaLiX (X = S, Se, Te) novel direct bandgap semiconductors: a first-principles study24Introduction to compound semiconductor nanocrystals and their applications1Properties of self-oxidized single crystalline perovskite N : BaTiO 3 oxynitride epitaxial thin films4Unravelling Rashba-Dresselhaus Splitting Assisted Magneto-Photoelectrochemical Water Splitting in Asymmetric MoSSe-GaN Heterostructures44Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials73Exploring the Physical Properties of Cu 2 WSe 4 for Optoelectronic and Thermoelectric Applications: A DFT Study24Emerging Earth-Abundant Solar Absorbers47Ceramic nanocomposites prepared via the in situ formation of a novel TiZrN2 nanophase in a polymer-derived Si3N4 matrix7Thin film synthesis and violet-light emission of widegap Cu2ZnI42Present Status and Future Perspective of Antimony Chalcogenide (Sb2X3) Photovoltaics73Surveying the Synthesis, Optical Properties and Photocatalytic Activity of Cu3N Nanomaterials28Oxidation-Resistant Amorphous Zinc Tin Nitride Films with Tunable Optical and Electrical Properties10Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction12High-pressure materials synthesis - A guideline for the discovery of advanced ceramic nitrides7Growth of magnesium nitride thin films on various surfaces via atomic-nitrogen-assisted molecular beam epitaxy at moderate substrate temperatures1Advances in Photovoltaic Technologies from Atomic to Device Scale3Effect of Argon on the Properties of Copper Nitride Fabricated by Magnetron Sputtering for the Next Generation of Solar Absorbers18Recent advances of cobalt-based nitride catalysts in solar energy conversion25Bulk and film synthesis pathways to ternary magnesium tungsten nitrides17Machine learning and density functional theory simulation of the electronic structural properties for novel quaternary semiconductors14Suppression of the redox reaction between the IGZO surface and the reducing agent TMA using fluorine oxidizing agent treatment13Impact of the RF Power on the Copper Nitride Films Deposited in a Pure Nitrogen Environment for Applications as Eco-Friendly Solar Absorber21First-principles calculations: Structural stability, electronic structure, optical properties and thermodynamic properties of AlBN2, Al3BN4 and AlB3N4 nitrides39Power effect on the properties of copper nitride films as solar absorber deposited in pure nitrogen atmosphere5First-principles study of the lattice thermal conductivity of the nitride perovskite LaWN334Exploring the impact of substrate placement on Cu3N thin films as a solar cell window layer: Structural and optical attributes35Optical Properties of Reactive RF Magnetron Sputtered Polycrystalline Cu3N Thin Films Determined by UV/Visible/NIR Spectroscopic Ellipsometry: An Eco-Friendly Solar Light Absorber20Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides27Complementary Characterization of Polycrystalline Copper-Nitride Films by UV-MIR (0.2-40 µm) Ellipsometry and FIB-SEM Microscopy0Investigation of mechanical and electronic properties of a novel quaternary transition-metal nitride Ti0.25W0.25V0.25Ta0.25N5First-principles study of potassium-based novel chalcogenide materials for optoelectronic and thermoelectric devices14Ab initio study of phase stability and optical properties of TiN and VN nitrides in different phases9First-principles insights into the ferroelectric, dielectric, and piezoelectric properties of polar Pca21 SbN7Mid-Infrared (MIR) Complex Refractive Index Spectra of Polycrystalline Copper-Nitride Films by IR-VASE Ellipsometry and Their FIB-SEM Porosity14Advances in the optical and electronic properties and applications of bismuth-based semiconductor materials78Atomic/molecular layer deposition strategies for enhanced CO 2 capture, utilisation and storage materials55Low-temperature synthesis of cation-ordered bulk Zn 3 WN 4 semiconductor via heterovalent solid-state metathesis6Main group metal chalcogenides for photoelectrochemical water splitting2Optimising Gas Composition in Rf Sputtering Plasma for Enhanced Properties of Eco-Friendly Cu3n Films for Photodetection Applications0Theoretical discovery of the phase stability, mechanical, optoelectronic, and photovoltaic properties of AZn3N3 (A = Sc, Y, La)2

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  1. Origin of the wide band gap from 0.6 to 2.3 eV in photovoltaic material InN: quantum confinement from surface nanostructure

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  2. Random alloy fluctuations and structural inhomogeneities in c-plane In x Ga 1−x N quantum wells: theory of ground and excited electron and hole states

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  3. A Two-Step Absorber Deposition Approach To Overcome Shunt Losses in Thin-Film Solar Cells: Using Tin Sulfide as a Proof-of-Concept Material System

    DSpace@MIT (Massachusetts Institute of Technology) · 2016-08-01

    Chuanxi Yang, Tom E. Moriarty, Roy G. Gordon, Tonio Buonassisi, Vera Steinmann, Rupak Chakraborty, Paul H. Rekemeyer, Katherine Hartman, Riley E. Brandt, James Alexander Polizzotti, Silvija Gradečak

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  4. A Two-Step Absorber Deposition Approach To Overcome Shunt Losses in Thin-Film Solar Cells: Using Tin Sulfide as a Proof-of-Concept Material System

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  5. Harnessing Defect-Tolerance at the Nanoscale: Highly Luminescent Lead Halide Perovskite Nanocrystals in Mesoporous Silica Matrixes

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  6. A study of the elastic and electronic properties of III-nitride semiconductors

    Cork Open Research Archive (University College Cork, Ireland) · 2017-01-01

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  7. Band structure and photoconductivity of blue-green light absorbing AlTiN films

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  8. Synthesis, structure, and optoelectronic properties of II–IV–V 2 materials

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  9. Brief review of emerging photovoltaic absorbers

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  10. Effects of Hydrogen on Acceptor Activation in Ternary Nitride Semiconductors

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  11. Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N

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  12. High-throughput search of ternary chalcogenides for p-type transparent electrodes

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  13. Improved photoelectrochemical performance of GaN nanopillar photoanodes

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    Parvathala Reddy Narangari, Siva Krishna Karuturi, Mykhaylo Lysevych, Hark Hoe Tan, C. Jagadish

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  14. The Development of Ternary Nitride Chemistry During the Last Few Decades

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  15. Band alignment and p -type doping of ZnSnN2

    Physical review. B./Physical review. B · 2017-05-31

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  16. Design of Metastable Tin Titanium Nitride Semiconductor Alloys

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

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  18. Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

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  19. Identifying the Ground State Geometry of a MoN2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity

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  20. Mono- and Bilayer ZnSnN2 Sheets for Visible-Light Photocatalysis: First-Principles Predictions

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  21. Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells

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  22. Dynamical stabilization in delafossite nitrides for solar energy conversion

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  23. Recent advances in nanostructured metal nitrides for water splitting

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

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  25. Redox-Mediated Stabilization in Zinc Molybdenum Nitrides

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  26. Chemical environment and functional properties of highly crystalline ZnSnN2 thin films deposited by reactive sputtering at room temperature

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  27. Point Defects and p -Type Doping in ScN from First Principles

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  28. Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite Defects

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  29. Band Offset Engineering in ZnSnN2-Based Heterojunction for Low-Cost Solar Cells

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  30. Design and exploration of semiconductors from first principles: A review of recent advances

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  31. Electronic Band Structure and Electrocatalytic Performance of Cu 3 N Nanocrystals

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  32. Evolution of metal nitriding and hydriding reactions during ammonia plasma-assisted ball milling

    Ceramics International · 2018-07-05

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  33. Preparation and characterization of Mn doped copper nitride films with high photocurrent response

    Current Applied Physics · 2018-07-17

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  34. Hierarchical CdS Nanorod@SnO2 Nanobowl Arrays for Efficient and Stable Photoelectrochemical Hydrogen Generation

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  35. Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors

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  36. Machine learning band gap and alignment of nitride semiconductors

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  37. Band gap and band alignment prediction of nitride-based semiconductors using machine learning

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  38. Perovskites with d-block metals for solar energy applications

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  39. Progress and prospects for accelerating materials science with automated and autonomous workflows

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  40. Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys

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  41. Rapid Development of Disruptive Photovoltaic Technologies

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  42. Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN2:O

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  43. Rare-earth magnetic nitride perovskites

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  44. Heterostructure of 1D Ta 3 N 5 Nanorod/BaTaO 2 N Nanoparticle Fabricated by a One‐Step Ammonia Thermal Route for Remarkably Promoted Solar Hydrogen Production

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  45. Optoelectronic properties of Cu3N thin films deposited by reactive magnetron sputtering and its diode rectification characteristics

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  46. Data mining new energy materials from structure databases

    Renewable and Sustainable Energy Reviews · 2019-03-25

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  47. Ammonothermal Crystal Growth of ATaN2 with A = Na, K, Rb, and Cs and Their Optical and Electronic Properties

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

    Japanese Journal of Applied Physics · 2019-05-03

    Sage R. Bauers, Danielle M. Hamann, Ashlea R. Patterson, John D. Perkins, Kevin R. Talley, Andriy Zakutayev

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  49. Blue-green emission from epitaxial yet cation-disordered ZnGeN2−xOx

    Physical Review Materials · 2019-05-17

    Celeste L. Melamed, M. Brooks Tellekamp, John S. Mangum, John D. Perkins, Patricia C. Dippo, Eric S. Toberer, Adele C. Tamboli

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  50. Nitride‐Derived Copper Modified with Indium as a Selective and Highly Stable Catalyst for the Electroreduction of Carbon Dioxide

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