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RESEARCH PAPER · Physical Review Materials · 2019

Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study

Francesco Naccarato, Francesco Ricci, Jin Suntivich, Geoffroy Hautier, Ludger Wirtz, Gian-Marco Rignanese

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Searching for materials with high refractive index and wide band gap: A first-principles high-throughput studyOriginalPolyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B3N3 Doped Nanographenes12First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO 3−δ (A = La, Sr; B = Cr, Mn) perovskites51High dielectric ternary oxides from crystal structure prediction and high-throughput screening60Effect of Mn/Cu co-doping on the structural, optical and photocatalytic properties of ZnO nanorods24ABINIT: Overview and focus on selected capabilities338Modeling the dielectric constants of crystals using machine learning69From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses10Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations96Structural and elastic properties of binary semiconductors from energy gaps4A micro-optical module for multi-wavelength addressing of trapped ions11Estimation of Structural and Optical Parameters of (Mg, B) co-doped ZnO Nanoparticles5Maximum Refractive Index of an Atomic Medium44Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO3−δ: First-Principles and Experimental Corroboration23Computation of Refractive Index Values of Inert Gases at Near Infrared and XUV Region based on Mathematica Software0Self-consistent dielectric functions of materials: Toward accurate computation of Casimir–van der Waals forces36Materials representation and transfer learning for multi-property prediction71Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet111Database, Features, and Machine Learning Model to Identify Thermally Driven Metal–Insulator Transition Compounds42Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet30Effect of Cd dopant on structural, optical and CO2 gas sensing properties of ZnO thin film sensors fabricated by chemical bath deposition method49Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO2 and SnO via First-Principles Simulations22SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability32Systematic Characterization on Optical and Phonon Properties of Cs[PbxSn1–x]I3 Alloyed Perovskites via First-Principles Modeling6Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonators12Applicability of Allen–Heine–Cardona Theory on MOx Metal Oxides and ABO3 Perovskites: Toward High-Temperature Optoelectronic Applications21The effects of Ni/Cu co-doped ZnO nanorods: structural and optoelectronic study4Tuning Optical and Electrical Properties of Ultra-Fast Prepared Nanoflower Mg:ZnO Films by MWCNTs Coating1Enhanced optical properties and mechanisms of Ba-doped LaMnO3 perovskite ceramic coating13Element-wise representations with ECNet for material property prediction and applications in high-entropy alloys24Lead-free europium and ytterbium perovskites15Effects of potassium dichromate on the structural, linear/nonlinear optical properties of the fabricated PVA/PVP polymeric blends: For optoelectronics18Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications341Sol–gel derived Zn doped TiO2 thin films and their waveguides21Bulk ReSe 2 : Record High Refractive Index and Biaxially Anisotropic Material for All-Dielectric Nanophotonics6Investigating the tunable properties of double blended nanocomposite films exposed to direct Nd:YAG laser beam23Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory47Roadmap on electronic structure codes in the exascale era77Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system7High-refractive-index materials screening from machine learning and ab initio methods13The path to low temperature crack-free high refractive index inorganic thin films1Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds15Optical materials discovery and design with federated databases and machine learning9Second-harmonic generation tensors from high-throughput density-functional perturbation theory15Target Material Property‐Dependent Cluster Analysis of Inorganic Compounds4Synthesis, Structure, Photoluminescence, and Optical Properties of (Co/B) Co‐Doped ZnO Nanoparticles6A study of optical properties and electron energy loss spectra of ZnS by linear response theory2Highly Refractive Transparent Half‐Heuslers for Near Infrared Optics and Their Material Design1A study on the properties of chloroquine and hydroxychloroquine derivatives as biomass corrosion inhibitors15High-throughput screening and machine learning classification of van der Waals dielectrics for 2D nanoelectronics26Many-body perturbation-theory calculation of electronic and optical properties of β-phase Be3N21A superhard and superdense carbon allotrope with all-sp 3 bonded helical chains of five-membered rings7All‐Dielectric Metawaveguide Ring Resonators with Deeply Sub‐Diffractive Mode Volumes8Machine Learning-Assisted Dielectric Screening of Bismuth/Antimony-Based Compounds for Promising Optoelectronic Semiconductors5PEO Based Nanocomposite With Improved Structural and Optical Properties16DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)10Combined DFT and Monte Carlo Simulation Studies of Potential Corrosion Inhibition Properties of Synthesis 2,4‐bis(4′‐n‐pentyloxybenzoyloxy)‐benzylidine‐4″‐nalkoxyaniline4Many-body ab initio study of quasiparticles, optical excitations, and excitonic properties in Li Zn As and Sc Ag C for photovoltaic applications5Quantitative prediction of optical static refractive index in complex oxides6Optoelectronic characteristics of PVA: Fe 3 O 4 magnetic nanocomposite films14Structural, morphological, and optical properties of PVA polymer composites incorporated with various concentrations of GO: linear and nonlinear optoelectronic studies12Machine Learning-Guided Design of Bio-Based Furan-Containing Polyimides with Tunable Dielectric Properties7Generalized Miller Formulae for Quantum Anharmonic Oscillators0Improved optical characteristics of PEO polymer integrated with graphene oxide16Theoretical research of Tm-doped bismuth silicate crystal’s optical properties from first principles0Predictive estimation of electro-optic properties of crystals: A step toward high-throughput screening0Computational discovery and experimental validation of high–refractive index HfS 2 nanoresonators3Exploring the Optoelectronic and Thermoelectric Potential of Tl 2 LiScX 6 (X = Cl, Br, I) Double Perovskites Using First‐Principles Methods6Screening practical nonlinear optical crystals by using graph neural networks0Engineering Interfacial Defects in β -Ga 2 O 3 /Lu 2 O 3 Heterojunctions for Achieving High Detectivity in Self-Powered Solar-Blind UV Communication3Optical response and electron energy loss spectra of boron arsenide using linear response theory0Broadband and high-resolution snapshot spectroscopy with high-index transition metal dichalcogenides2Effects of Basic Organic Compounds on Corrosion for Fe(110), Cu(111), and Al(111): A Study Using DFT, Reduced Density Gradient, Quantum Theory of Atoms in Molecules, and Monte Carlo Methods1Incorporating Si into Sb 2 Se 3 : Tailoring Optical Phase Change Materials via Nanocomposites1Multi‐Method Study of Benzoylthiourea Corrosion Inhibitors: DFT, Monte Carlo Simulations, and Electron Density Analysis for Fe(110) Protection in Acidic and Dry Environment5B-Doped ZnO Nanoparticles: Defect Chemistry, Tensile Strain, and Tunable Optical Response2Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials3Role of Defects in Tailoring the Structural, Optical, and Antibacterial Properties of Y/Cu Co-Doped ZnO Nanoparticles0Electronic, Dielectric, and Optical Properties of High- κ Oxides and Their Interfaces with Silicon0Unveiling Molecular Interactions of Organic Corrosion Inhibitors on Fe (110) via Advanced DFT and Monte Carlo Simulations in Acidic and Dry Environments0Theoretical Insights into the Anti-Corrosion Effectiveness of Indole-Based Compounds on Surfaces of Iron: An Integrated DFT Along with Monte Carlo Simulations Studies0P‐94: High Refractive Index Metal Oxide Thin Films with High Optical Performance for Modern Displays0Passive thermal management: From biological skins to bioinspired surfaces1Structural, electronic, mechanical, hydrogen storage and optical properties of A2MgCaH6 (A=K and Rb) double hydride perovskites1Screening for wide-gap, high-refractive-index materials via frequency-dependent dielectric function prediction aided by convolutional autoencoders0An Investigation into the Influence of Silver Nanoparticles on the Refractive Index of AgNO₃-Doped PVP/PVA Nanocomposites via the Refractive Index-Band Gap Energy Paradigm0Ultraviolet Band on‐Chip Polarization Beam Splitters0Colored Reflective Paints with Doped ZnO Fillers for High Cooling Capabilities0Enhancement of PVA/PVP/PEG polymers’ structural, dielectric, and linear/nonlinear optical characteristics by CuO fillers for optoelectronics and optical laser limiters0Defect-mediated structural, optical, and antibacterial properties of Y/B codoped ZnO nanoparticles0

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