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RESEARCH PAPER · Chemical Reviews · 2021

Understanding Doping of Quantum Materials

Alex Zunger, Oleksandr I. Malyi

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Understanding Doping of Quantum MaterialsOriginalQuantum Information and Algorithms for Correlated Quantum Matter125Tuning the intrinsic catalytic activities of oxygen-evolution catalysts by doping: a comprehensive review281Ultralow lattice thermal conductivity and dramatically enhanced thermoelectric properties of monolayer InSe induced by an external electric field22Disorder effects of vacancies on the electronic transport properties of realistic topological insulator nanoribbons: The case of bismuthene33Realization of Electron Antidoping by Modulating the Breathing Distortion in BaBiO314Solar cell simulations based on ab initio methods [Invited]4Understanding first-order Raman spectra of boron carbides across the homogeneity range15Designing Intrinsic Topological Insulators in Two-Dimensional Metal–Organic Frameworks18Ab-initio study of paramagnetic defects in Mn and Cr doped transparent polycrystalline Al2O3 ceramics8Diffusion of dopants and impurities in β-Ga2O368Epitaxial ferroelectric interfacial devices44Influence of defects on antidoping behavior in SmNiO38DeepTMC: A deep learning platform to targeted design doped transition metal compounds16Intrinsic doping limitations in inorganic lead halide perovskites28Chemical approaches for electronic doping in photovoltaic materials beyond crystalline silicon50Strategies for boosting the activity of single-atom catalysts for future energy applications27Exciton Dynamics in Mn/Ni Dual‐doped Semiconductor Quantum Dots2Carrier Doping Physics of Rare Earth Perovskite Nickelates RENiO319Computational analysis of the optical response of ZnSe with d-orbital defects5Porous Pb-Doped ZnO Nanobelts with Enriched Oxygen Vacancies: Preparation and Their Chemiresistive Sensing Performance15Temperature effect on charge-state transition levels of defects in semiconductors29n-Type doping of a solution processed p-type semiconductor using isoelectronic surface dopants for homojunction fabrication7Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO315Quantum nickelate platform for future multidisciplinary research8The Contrasting Impacts of the Al2O3 and Y2O3 Insertion Layers on the Crystallization of ZrO2 Films for Dynamic Random Access Memory Capacitors27Holes as Catalysts for CO Photo-Oxidation on Rutile TiO2(110)5An extended computational approach for point-defect equilibria in semiconductor materials20High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds14Ab-initio calculation of point defect equilibria during heat treatment: Nitrogen, hydrogen, and silicon doped diamond20Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires7Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study8The chemistry of quantum materials2Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO327Weakening effect of defects on the metallicity ofgraphene nanoribbons0Promising transparency and p-type conductivity of Li, Na, K and Rb-doped CaS: A first-principles study18To define nonradiative defects in semiconductors: An accurate DLTS simulation based on first-principle24Perspective on multiple degrees of freedom in crystal materials6The origin of the P-type conductivity for Cu and Ag-doped NiO: Density functional theory study10Water splitting performance of metal and non-metal-doped transition metal oxide electrocatalysts407A multiscale view in functional materials18Density functional theory study on effects of defects on metallicity in graphene nanoribbon2Simultaneous Imaging of Dopants and Free Charge Carriers by Monochromated EELS8Blocking Directional Lithium Diffusion in Solid-State Electrolytes at the Interface: First-Principles Insights into the Impact of the Space Charge Layer7Design and synthesis of an S-scheme TiO 2 homojunction with an adjusted, well-defined phase for directional carrier transfer in solar water splitting7Material transformers: deep learning language models for generative materials design34Fabrication of r-GO/GO/α-Fe2O3/Fe2TiO5 Nanocomposite Using Natural Ilmenite and Graphite for Efficient Photocatalysis in Visible Light22Coordination engineering of atomically dispersed zirconium on graphene for the oxygen reduction reaction6Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO 3 : the role of disproportionation2Mechanistic insights for regulating the site occupancy, valence states and optical transitions of Mn ions in yttrium–aluminum garnets via codoping5Spontaneous off-stoichiometry as the knob to control the dielectric properties of gapped metals6Surface doping of rubrene single crystals by molecular electron donors and acceptors3Observation of Dirac Charge-Density Waves in Bi2Te2Se2Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation4Accidental persistent spin textures in the proustite mineral family4Fermi-Level Instability as a Way to Tailor the Properties of La3Te413Small Electron Polaron in Carbon-Doped Cubic Boron Nitride3Interacting with Futuristic Topological Quantum Materials: A Potential Candidate for Spintronics Devices9Theoretical investigation of charge transfer between two defects in a wide band gap semiconductor8Organic quantum materials: A review18Resistivity modulation of perovskite samarium nickelate with high-valence cations and the underlying mechanism6Materials Innovations for Quantum Technology Acceleration: A Perspective10Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking17Multiple Valence Bands Convergence and Localized Lattice Engineering Lead to Superhigh Thermoelectric Figure of Merit in MnTe44Natural band alignment of MgO1−xSx alloys2What are the key degrees of freedom for the next generation of quantum functional materials?5Electronic structure of ZrSiO4 with interstitially doped V1The photodegradation of antibiotics on nano cubic spinel ferrites photocatalytic systems: A review65Deep and Shallow Gap States in Reduced and n-Type Doped m-ZrO25Designing Oxide Catalysts for Oxygen Electrocatalysis: Insights from Mechanism to Application184Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors15First-principles study of Zero-mode superlattices inducing the metallicity of the graphene nanoribbons2Signatures of crossover between weak anti-localization to weak localization effect in Gd doped Sb2Te3 single crystal1Probabilistic generative transformer language models for generative design of molecules22Continuous Spin Excitations in the Three-Dimensional Frustrated Magnet K 2 Ni 2 ( SO 4 ) 327Noble Gas Functional Defect with Unusual Relaxation Pattern in Solids3Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination12Tuning the Casimir-Lifshitz force with gapped metals7Accelerating Quantum Materials Development with Advances in Transmission Electron Microscopy26Engineering the Electrical and Optical Properties of WS 2 Monolayers via Defect Control76New Emerging Fast Charging Microscale Electrode Materials10Flux Growth of Trilayer La4Ni3O10 Single Crystals at Ambient Pressure12Charge-state stability of color centers in wide band gap semiconductors4Surface chemistry of graphitic carbon nitride: doping and plasmonic effect, and photocatalytic applications47Modeling of the oxygen defect formation in YCrO34Earth-Abundant Electrocatalytic Material for Electrochemical Water Splitting6First-principles calculations of proton defect properties in Ca-doped YPO 46Physics of band-filling correction in defect calculations of solid-state materials3Point-defect chemistry for ionic conduction in solid electrolytes with isovalent cation mixing16Thermoelectric Peculiarities Of (Al, Ga, in) Doped Zno Systems0Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials3First-Principles Investigation into the Interaction of H2O with α-CsPbI3 and the Intrinsic Defects within It4GPAW: An open Python package for electronic structure calculations286Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS217Evaluation metrics and essential design strategies in developing electrode materials for a water-splitting process16Lithium Ion Intercalation‐Induced Metal‐Insulator Transition in Inclined‐Standing Grown 2D Non‐Layered Cr 2 S 3 Nanosheets4Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles7Phase transition of catalysts for advanced electrocatalysis26Inverted Band Gap Trend through Octahedral Ordering in Cs2Au2X6 (X = Cl, Br, and I)9Characterization and Investigation of the UCPL, Photoluminescence, and Thermoluminescence Properties of Neodymium-Doped Silicates4Phase-Field Model of Electronic Antidoping2One Stone, Three Birds: Feasible Tuning of Barrier Heights Induced by Hybridized Interface in Free-Standing PEDOT@Bi2Te3 Thermoelectric Films1Casimir-Lifshitz force variations across heterogeneous gapped metal surfaces2The Role of Point Defects in Heterojunction Photocatalysts: Perspectives and Outlooks139Polarization control of the property of dopants in semiconductors0Structurally altered size, composition, shape and interface-dependent optical properties of quantized nanomaterials30Room-Temperature Persistent Phosphorescence of Aggregated Gold Nanoclusters under Molecular Crystal Confinements3Crystal Composition Transformer: Self‐Learning Neural Language Model for Generative and Tinkering Design of Materials28Multiferroicity in plastically deformed SrTiO321Recent progress on photothermal nanomaterials: Design, mechanism, and applications129Rhodium-repaired Ga-defect in GaN, exhibiting extremely strong SOF2 molecule selectivity at room temperature: A DFT study0Thermoluminescence characteristics of UV-irradiated natural hackmanite4MD-HIT: Machine learning for material property prediction with dataset redundancy control51Diamagnetic Carrier-Doping-Induced Continuous Electronic and Magnetic Crossover in One-Dimensional Coordination Polymers15Modulation of impurity energy levels in Cr-substituted LaWN₃ nitride perovskite through octahedral distortion and strain engineering2Adjacent compensated codoping (alloying) of semiconductor films and its application in CdTe and CdS3Electron doping in non-magnetic YH 3 leads to room temperature ferromagnetism and a flat band: insights from density functional theory0Prospective CaSnS 3 /Si tandem solar cells: assessing material aspects and quantifying temperature-induced efficiency losses2Quantum catalysts7Study of Nickel Oxide (NiO) in Wastewater Treatment5Tuning Topologically Nontrivial States in the BHT-Ni Metal–Organic Framework3Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases7Sub-nanometer depth resolution and single dopant visualization achieved by tilt-coupled multislice electron ptychography24Pyrochlore NaYbO2: A Potential Quantum Spin Liquid Candidate8Heavy Doping-Induced Phase Segregation and Heterojunction Formation4Revisiting the Formulation of Charged Defect in Solids8Density functional theory study on the influence of zero-mode on the metallicity of stanene nanoribbons0Compensation doping of the qubit host Ba2CaWO6-δ0Unveiling defect physics in gapped metals: a theoretical investigation into defect formation and electronic structure interplay3Crystal engineering strategies for advanced electrocatalysts in lithium-sulfur batteries40The Interfacial Structure and Bonding Properties of the Al(111)/CrB2(0001) Interface: Insights for Advanced Al-Based Composites2High‐Voltage‐Activated F‐V 2 O 5 Anode Material with Multiscale Stabilization for Durable Aqueous Lithium‐Ion Batteries10Theoretical investigation of Al-doped biphenylene as efficient sensor for phosgene detection6Theoretical investigation of preparation pathways that enhance the equilibrium yield of negatively ionized tin-vacancy centers in N-doped diamond0Intrinsic magnetic field sensitivity in coinage transition metal-based nanostructures (Ag, Au and Cu)0Hydrochar from Carbon Quantum Dots (CQDs) Synthesis for Photocatalytic and Decontamination Applications in Presence of TiO29Classical signatures of quenched and thermal disorder in the dynamics of correlated spin systems3Toward an Ab Initio Theory of High-Temperature Superconductors: A Study of Multilayer Cuprates11Observation of Surface 2D Electron Gas in Highly Bulk‐Insulating Bi4I40Picosecond evolution of an induced metallic state under infinitesimal optical doping in NdNiO32The theory of “electride-carrier” precompression1Influence of lithium doping on oxygen vacancy formation in YCrO3 Perovskite4Structural and electronic properties of Ti- and Ca-doped hexagonal TbInO 30Heterophase Engineering Creates a Built‐in Highway to Achieve Local High‐Concentration Phosphorus Doping for Robust K‐Ion Storage2Effect of Cu Doping on Chemically Deposited Cd 1−x Zn x S Thin Films: Synthesis, Structural, Morphological, Optical, and Electrical Investigations for Photovoltaic Applications4Interstitial TM–P pairing in P 3 -coordinated wide-gap quantum dots: spin-selective insulating states and enhanced hyperpolarizability1Defect-engineered intrinsic conversion of BiVO 4 QDs towards a single-phase dual-modal piezo–photocatalyst: an efficient nanoplatform in ROS modulation and simultaneous elimination of organic dyes, antibiotics, and microbes in wastewater0Next-generation quantum dot fluorescent probes: Design innovations and biomedical applications5Synergistic design of p-type transparent conductors: dual-regulation strategy in Sn 2+ /Pb 2+ -based bromides0Synergistic effects of metallic and non-metallic element-doped electrocatalysts for the hydrogen evolution reaction: a review18Ion selection criteria for effective co-doping in perovskite ceramics: A promising strategy via synergistic pinning effect2

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