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RESEARCH PAPER · Nature Materials · 2017

Instilling defect tolerance in new compounds

Aron Walsh, Alex Zunger

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Instilling defect tolerance in new compoundsOriginalH-Center and V-Center Defects in Hybrid Halide Perovskites52Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells32Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications476Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure81Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO152The improvement of thermoelectric property of bulk ZnO via ZnS addition: Influence of intrinsic defects28High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices66Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals2276Eradicated unintentional incorporated donor-type impurities of ZnO6Inverse design in search of materials with target functionalities513Reinventing a p-type doping process for stable ZnO light emitting devices6Optical and non-linear optical properties of the solid solutions AgGaGe3(1–x)Si3xSe82Interstitial Occupancy by Extrinsic Alkali Cations in Perovskites and Its Impact on Ion Migration368Intrinsic point defects and intergrowths in layered bismuth triiodide18Research Update: Bismuth-based perovskite-inspired photovoltaic materials113Point defect engineering in thin-film solar cells411Bistable Amphoteric Native Defect Model of Perovskite Photovoltaics17Photoconductivity and laser operated piezoelectricity the Ag-Ga-Ge-(S,Se) crystals and solid solutions7Taking Control of Ion Transport in Halide Perovskite Solar Cells226Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors51Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites316The Physics of Light Emission in Halide Perovskite Devices260Research Update: Recombination and open-circuit voltage in lead-halide perovskites73Promising quaternary chalcogenides as high-band-gap semiconductors for tandem photoelectrochemical water splitting devices: A computational screening approach33Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite82Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy179Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap34Controlled compensation via non-equilibrium electrons in ZnO4Defect engineered bioactive transition metals dichalcogenides quantum dots241A highly [001]-textured Sb 2 Se 3 photocathode for efficient photoelectrochemical water reduction66Br-containing alkyl ammonium salt-enabled scalable fabrication of high-quality perovskite films for efficient and stable perovskite modules54Collective nonlinear electric polarization via defect-driven local symmetry breaking38Deep levels, charge transport and mixed conductivity in organometallic halide perovskites76Dielectric and ferroic properties of metal halide perovskites252Effect of density of surface defects on photoluminescence properties in MAPbI 3 perovskite films74Intrinsic doping limit and defect-assisted luminescence in Cs 4 PbBr 665Noble gas as a functional dopant in ZnO: Delocalization of the oxygen vacancy states.0Point defects: key issues for II-oxides wide-bandgap semiconductors development5The complex defect chemistry of antimony selenide164The importance of phase equilibrium for doping efficiency: iodine doped PbTe54Advances in modelling and simulation of halide perovskites for solar cell applications93Optoelectronic Properties of TiS 2 : A Never Ended Story Tackled by Density Functional Theory and Many-Body Methods18Embrace your defects16Perovskite LEDs3Zn-Alloyed CsPbI 3 Nanocrystals for Highly Efficient Perovskite Light-Emitting Devices531Lead Halide Post‐Perovskite‐Type Chains for High‐Efficiency White‐Light Emission179Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites386Bi(Sb)NCa3: Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials23Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers49Back-Contact Perovskite Solar Cells7Noble gas as a functional dopant in ZnO12The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study22Photoluminescence Tuning Through Irradiation Defects in CH 3 NH 3 PbI 3 Perovskites14Transparent conducting materials discovery using high-throughput computing194Self-compensation in chlorine-doped CdTe29Switching on the Photocatalysis of Metal–Organic Frameworks by Engineering Structural Defects542Switching on the Photocatalysis of Metal–Organic Frameworks by Engineering Structural Defects64Advances in metal halide perovskite nanocrystals: Synthetic strategies, growth mechanisms, and optoelectronic applications166Thermal unequilibrium of strained black CsPbI 3 thin films660Role of Electron–Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like Spin-Split Lead Halide Perovskites Exhibiting Dual-Band Photoluminescence95Solution-processed Solar Cells: Perovskite Solar Cells8Transient Energy Reservoir in 2D Perovskites62Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion1069Charge-Carrier Recombination in Halide Perovskites326Carrier lifetime enhancement in halide perovskite via remote epitaxy138Realization of predicted exotic materials: The burden of proof39It's a trap! On the nature of localised states and charge trapping in lead halide perovskites590Perovskites – Revisiting the Venerable ABX 3 Family with Organic Flexibility and New Applications4From Pb to Bi: A Promising Family of Pb‐Free Optoelectronic Materials and Devices186Perovskite quantum dot lasers158Descriptors for Electron and Hole Charge Carriers in Metal Oxides31A first-principles computational comparison of defect-free and disordered, fluorinated anatase TiO 2 (001) interfaces with water4Theoretical and computational study on defects of solar cell materials7Optoelectronic Properties and Defect Physics of Lead-Free Photovoltaic Absorbers Cs 2 Au I Au III X 6 ( X = I , Br )49An Ab Initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic Applications9Relating Defect Luminescence and Nonradiative Charge Recombination in MAPbI3 Perovskite Films53Design of Lead-Free and Stable Two-Dimensional Dion–Jacobson-Type Chalcogenide Perovskite A′La2B3S10 (A′ = Ba/Sr/Ca; B = Hf/Zr) with Optimal Band Gap, Strong Optical Absorption, and High Efficiency for Photovoltaics30Multiscale computational understanding and growth of 2D materials: a review179Wide Band Gap Chalcogenide Semiconductors513Wide Band Gap Chalcogenide Semiconductors.420Prediction of ternary alkaline-earth metal Sn(II) and Pb(II) chalcogenide semiconductors5Hole antidoping of oxides16Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites18Defect/Interface Recombination Limited Quasi-Fermi Level Splitting and Open-Circuit Voltage in Mono- and Triple-Cation Perovskite Solar Cells57Self-Elimination of Intrinsic Defects Improves the Low-Temperature Performance of Perovskite Photovoltaics242Defects chemistry in high-efficiency and stable perovskite solar cells142The Holey Grail of Transparent Electronics3Machine Learning-Enabled Design of Point Defects in 2D Materials for Quantum and Neuromorphic Information Processing164High Power Factor and Enhanced Thermoelectric Performance in Sc and Bi Codoped GeTe: Insights into the Hidden Role of Rhombohedral Distortion Degree126Doping quantum materials: Defects and impurities in FeGa37Origin of High Nonradiative Recombination and Relevant Optoelectronic Properties of Ba2Bi1+xNb1−xO6: Candidate for Photo(electro)catalysis and Photovoltaic Applications?5Evolutionary computing and machine learning for the discovering of low-energy defect configurations1Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications20Perovskite-inspired materials for photovoltaics and beyond—from design to devices206Improved electrical conductivity and thermoelectric performance of ZnO by doping with NaCl and CdO27Triple ionic–electronic conducting oxides for next-generation electrochemical devices348Defect tolerant device geometries for lead-halide perovskites43Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn 2 SbS 2 I 350High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers47Passivation and process engineering approaches of halide perovskite films for high efficiency and stability perovskite solar cells327Search of stable structures in cation deficient (V,Nb)CoSb half-Heusler alloys by an atomic cluster expansion8Ultralow lattice thermal conductivity and dramatically enhanced thermoelectric properties of monolayer InSe induced by an external electric field22High‐Density Frenkel Defects as Origin of N‐Type Thermoelectric Performance and Low Thermal Conductivity in Mg3Sb2‐Based Materials71Understanding Doping of Quantum Materials170An antibonding valence band maximum enables defect-tolerant and stable GeSe photovoltaics108Photophysics of 2D Organic–Inorganic Hybrid Lead Halide Perovskites: Progress, Debates, and Challenges106Photoluminescence of Bound‐Exciton Complexes and Assignment to Shallow Defects in Methylammonium/Formamidinium Lead Iodide Mixed Crystals25Room-temperature synthesis of earth-abundant semiconductor ZnSiN2 on amorphous carbon6Design of memristor materials from ordered-vacancy zincblende semiconductors8Vacancy defect control of colossal thermopower in FeSb221Low-dimensional materials for photovoltaic application35Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory13Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python36Defect Passivation in Lead‐Halide Perovskite Nanocrystals and Thin Films: Toward Efficient LEDs and Solar Cells387Defect Passivation in Lead‐Halide Perovskite Nanocrystals and Thin Films: Toward Efficient LEDs and Solar Cells159Rapid Recombination by Cadmium Vacancies in CdTe89Implications of doping on microstructure, processing, and thermoelectric performance: The case of PbSe17Tunable Dual-Color Emission Perovskites via Post-Synthetic Modification Strategy for Near-Unity Photoluminescence Quantum Yield8Assessing the Impact of Defects on Lead‐Free Perovskite‐Inspired Photovoltaics via Photoinduced Current Transient Spectroscopy56Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells0High-performance colossal permittivity behaviour persists to ultralow temperature in Co+Ta co-doped SnO2: A spin-defect mediated superstable large electronic moment of defect-dipole17Evolutionary computing and machine learning for discovering of low-energy defect configurations47Correcting the corrections for charged defects in crystals33Slot-die coated methylammonium-free perovskite solar cells with 18% efficiency64Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons34Optimal carrier concentration for FeSb2 colossal thermopower8Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells90The critical role of composition-dependent intragrain planar defects in the performance of MA1–xFAxPbI3 perovskite solar cells256Emerging Indoor Photovoltaic Technologies for Sustainable Internet of Things322State of the Art and Prospects for Halide Perovskite Nanocrystals1474Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors34Tailoring the Optical, Electronic, and Magnetic Properties of MAPbI(3) through Self-Assembled Fe Incorporation0Tailoring the Optical, Electronic, and Magnetic Properties of MAPbI3 through Self-Assembled Fe Incorporation20Harnessing Selective Exsolution of Sn Metal to Enhance Electrical Conductivity in Oxygen‐Deficient Perovskite Stannates22High Thermoelectric Performance of ZnO by Coherent Phonon Scattering and Optimized Charge Transport45Materials and Methods for High‐Efficiency Perovskite Solar Modules85Surface-Defect States in Photovoltaic Absorber GeSe5Are Defects in Lead-Halide Perovskites Healed, Tolerated, or Both?84Bright mid-infrared photoluminescence from high dislocation density epitaxial PbSe films on GaAs13Dielectric Junction: Electrostatic Design for Charge Carrier Collection in Solar Cells13Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies47Defects and doping engineering towards high performance lead-free or lead-less perovskite solar cells62Absence of long-range magnetic order in Fe1−δTe2 ( δ ≈ 0.1) crystals6Magnetic polaronic and bipolaronic excitons in Mn(II) doped (TDMP)PbBr4 and their high emission55Challenges for Thermoelectric Power Generation: From a Material Perspective64Enhanced Photoluminescence in Cd xZn (1-x)S Solid Solution Through Defect Activation Strategy to Suppress the Non-Radiative Recombination0Enhanced Photoluminescence in Cd xZn (1-x)S y Solid Solution Through Defect Activation Strategy to Suppress the Non-Radiative Recombination0Lone pair driven anisotropy in antimony chalcogenide semiconductors80Physics and theory of defects in 2D materials: the role of reduced dimensionality12Pressure-induced non-radiative losses in halide perovskite light-emitting diodes16

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

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  3. Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications

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  4. Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure

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  5. Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

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  6. The improvement of thermoelectric property of bulk ZnO via ZnS addition: Influence of intrinsic defects

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  7. High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

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  8. Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals

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  9. Eradicated unintentional incorporated donor-type impurities of ZnO

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  10. Inverse design in search of materials with target functionalities

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  11. Reinventing a p-type doping process for stable ZnO light emitting devices

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  13. Interstitial Occupancy by Extrinsic Alkali Cations in Perovskites and Its Impact on Ion Migration

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  14. Intrinsic point defects and intergrowths in layered bismuth triiodide

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  16. Point defect engineering in thin-film solar cells

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  17. Bistable Amphoteric Native Defect Model of Perovskite Photovoltaics

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  18. Photoconductivity and laser operated piezoelectricity the Ag-Ga-Ge-(S,Se) crystals and solid solutions

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  19. Taking Control of Ion Transport in Halide Perovskite Solar Cells

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

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  21. Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

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  22. The Physics of Light Emission in Halide Perovskite Devices

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  23. Research Update: Recombination and open-circuit voltage in lead-halide perovskites

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  24. Promising quaternary chalcogenides as high-band-gap semiconductors for tandem photoelectrochemical water splitting devices: A computational screening approach

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  25. Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite

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  26. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

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  27. Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap

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  29. Defect engineered bioactive transition metals dichalcogenides quantum dots

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  32. Collective nonlinear electric polarization via defect-driven local symmetry breaking

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  33. Deep levels, charge transport and mixed conductivity in organometallic halide perovskites

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  34. Dielectric and ferroic properties of metal halide perovskites

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  35. Effect of density of surface defects on photoluminescence properties in MAPbI 3 perovskite films

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  36. Intrinsic doping limit and defect-assisted luminescence in Cs 4 PbBr 6

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  37. Noble gas as a functional dopant in ZnO: Delocalization of the oxygen vacancy states.

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  38. Point defects: key issues for II-oxides wide-bandgap semiconductors development

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  39. The complex defect chemistry of antimony selenide

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  40. The importance of phase equilibrium for doping efficiency: iodine doped PbTe

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  41. Advances in modelling and simulation of halide perovskites for solar cell applications

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  42. Optoelectronic Properties of TiS 2 : A Never Ended Story Tackled by Density Functional Theory and Many-Body Methods

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  43. Embrace your defects

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  44. Perovskite LEDs

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  45. Zn-Alloyed CsPbI 3 Nanocrystals for Highly Efficient Perovskite Light-Emitting Devices

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  46. Lead Halide Post‐Perovskite‐Type Chains for High‐Efficiency White‐Light Emission

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  47. Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites

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  48. Bi(Sb)NCa3: Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials

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  49. Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers

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  50. Back-Contact Perovskite Solar Cells

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