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RESEARCH PAPER · Chemistry of Materials · 2017

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

Annalise E. Maughan, Alex M. Ganose, Andrew M. Candia, Juliette T. Granger, David O. Scanlon, James Richmond Neilson

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Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double PerovskitesOriginalBond valences and anharmonicity in vacancy-ordered double perovskite halides41Direct tuning of the band gap via electronically-active organic cations and large piezoelectric response in one-dimensional hybrid halides from first-principles20Optical and Electrical Properties of Perovskite Variant (CH3NH3)2SnI665Synthesis, characterization and use of highly stable trimethyl sulfonium tin(IV) halide defect perovskites in dye sensitized solar cells46Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides181Rational Design of Halide Double Perovskites for Optoelectronic Applications507Hydrogen Bonding Controls the Structural Evolution in Perovskite-Related Hybrid Platinum(IV) Iodides55“Unleaded” Perovskites: Status Quo and Future Prospects of Tin‐Based Perovskite Solar Cells532Influence of Sn/Ge Cation Exchange on Vacancy‐Ordered Double Perovskite Cs2Sn(1−x)GexI6: A First‐Principles Theoretical Study30Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning59Emerging Investigators in Solid-State Inorganic Chemistry2Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor152Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors295Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds4Influence of One Specific Carbon–Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic–Inorganic Bismuth Iodide Materials9Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications445Melting Transitions of the Organic Subphase in Layered Two-Dimensional Halide Perovskites41Anharmonic phonons and phase transitions in the vacancy-ordered double perovskite Cs2SnI6 from first-principles predictions59Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr387Learn-and-Match Molecular Cations for Perovskites50Mechanochemical Synthesis of Sn(II) and Sn(IV) Iodide Perovskites and Study of Their Structural, Chemical, Thermal, Optical, and Electrical Properties57Asynchronous Photoexcited Electronic and Structural Relaxation in Lead-Free Perovskites50Computational Prediction of Structural, Electronic, Optical Properties and Phase Stability of Double Perovskites K2SnX6 (X = I, Br, Cl)3Perovskite Solar Cells: Can We Go Organic‐Free, Lead‐Free, and Dopant‐Free?293Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites148Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K 2 SnX 6 (X = I, Br, Cl)154Recent Progress of Halide Perovskite Radiation Detector Materials9Vacancy-Ordered Double Perovskites1Pressure‐Induced Structural Evolution and Bandgap Optimization of Lead‐Free Halide Double Perovskite (NH 4 ) 2 SeBr 669Charge Transport in MAPbI3 Pellets across the Tetragonal-to-Cubic Phase Transition: The Role of Grain Boundaries from Structural, Electrical, and Optical Characterizations25A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I)79Anharmonic Molecular Vibrational Probes of Dynamical Organic–Inorganic Interactions in Two-Dimensional Hybrid Lead Iodide Perovskites11Development of tin-based perovskite materials for solar cell applications: A minireview24Giant isotope effect on phonon dispersion and thermal conductivity in methylammonium lead iodide33All‐inorganic Sn‐based Perovskite Solar Cells: Status, Challenges, and Perspectives65Ferroelastic Phase Transition in Formamidinium Tin(IV) Iodide Driven by Organic–Inorganic Coupling6Geometric Analysis and Formability of the Cubic A 2 BX 6 Vacancy-Ordered Double Perovskite Structure89Perovskite-inspired materials for photovoltaics and beyond—from design to devices206Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression21Pressure-induced bandgap engineering of lead-free halide double perovskite (NH 4 ) 2 SnBr 617Recent advances and challenges of inverted lead-free tin-based perovskite solar cells124Recent progress of tin-based perovskites and their applications in light-emitting diodes3Bridging Structural Inhomogeneity to Functionality: Pair Distribution Function Methods for Functional Materials Development102Design of memristor materials from ordered-vacancy zincblende semiconductors8Doubling the Stakes: The Promise of Halide Double Perovskites159Doubling the Stakes: The Promise of Halide Double Perovskites55Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr3175Uncovering Halide Mixing and Octahedral Dynamics in Vacancy-Ordered Double Perovskites by Multinuclear Magnetic Resonance Spectroscopy0Defect passivation and crystallization control of perovskite films for photovoltaic application15BiVO4/Cs2PtI6 Vacancy-Ordered Halide Perovskite Heterojunction for Panchromatic Light Harvesting and Enhanced Charge Separation in Photoelectrochemical Water Oxidation47Polarons and Charge Localization in Metal‐Halide Semiconductors for Photovoltaic and Light‐Emitting Devices110A-site tailoring in the vacancy-ordered double perovskite semiconductor Cs2SnI6 for photovoltaic application45Cation Dynamics in Hybrid Halide Perovskites40Ultra-low lattice thermal conductivity and high thermoelectric efficiency in Cs2SnX6 (X=Br, I): A DFT study34Structural, electronic, and optical properties of Pt-based vacancy-ordered double perovskites A2PtX6 (A = K, Rb, Cs; X = Cl, Br, I) in tetragonal P4/mnc polymorph22Uncovering Halogen Mixing and Octahedral Dynamics in Cs 2 SnX 6 by Multinuclear Magnetic Resonance Spectroscopy25Phase Evolution in Lead-Free Cs-Doped FASnI3 Hybrid Perovskites and Optical Properties16Lead-free perovskites: growth, properties, and applications30The effect of defects in tin-based perovskites and their photovoltaic devices56Investigating optical adsorption properties of lead‐free double perovskite semiconductors Cs2SnI6−xBrx (x = 0–6) via first principles calculation8Structural, optical, and electrical properties of tin iodide-based vacancy-ordered-double perovskites synthesized via mechanochemical reaction8Bandgap prediction of metal halide perovskites using regression machine learning models58RETRACTED ARTICLE: Fabrication and characterization of Cs2SnI6 perovskite films using SnI2 and I2 powders as reactants0Lattice Dynamics and Optoelectronic Properties of Vacancy-Ordered Double Perovskite Cs 2 TeX 6 (X = Cl – , Br – , I – ) Single Crystals63Point defect induced incommensurate dipole moments in the KCa2Nb3O10 Dion-Jacobson layered perovskite4First-principles study of double perovskites Cs2Sn(Br1−I )6 for the design of high-efficiency thin-film photovoltaics15(BA) 10 AgBi 2 Br 19 : a one-dimensional halide double perovskite with a unique Br trimer7Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites12Twofold rattling mode-induced ultralow thermal conductivity in vacancy-ordered double perovskite Cs 2 SnI 628“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers12Tuning the Band Gap in CsPbBr3 Through Sr Substitution0Modulation of vacancy-ordered double perovskite Cs2SnI6 for air-stable thin-film transistors58An Ab Initio Study of Clusters as Building Blocks for Crystals: From Prussian Blue Analogs to Hybrid Perovskites1Multivariate Analysis of Mixed Ternary and Quaternary A-Site Organic Cations in Tin Iodide Perovskite Solar Cells16Tuning the Band Gap in the Halide Perovskite CsPbBr 3 through Sr Substitution79High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT77Photoinduced Small Hole Polarons Formation and Recombination in All-Inorganic Perovskite from Quantum Dynamics Simulation17Lead-Free Cs2TeX6 (X = Cl, Br, and I) Perovskite Microcrystals with High Stability for Efficient Photocatalytic CO2 Reduction42Unraveling Correlated Electronic States in Layered Manganese-Based Perovskites6Structural and Magnetic Properties of Some Vacancy-Ordered Osmium Halide Perovskites20A practical guide to Three-dimensional halide perovskites: Structure, synthesis, and measurement3Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI326Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs 2 TiX 6 )75Highly Stable and Panchromatic Light Absorbing Cs2OsX6 (X = Cl−, Br−, I−) Vacancy Ordered Perovskites as Photoanodes for Solar Water Oxidation19Tailoring the Optical and Electronic Properties of 2D Hybrid Dion–Jacobson Copper Chloride Perovskites7Design potential and future prospects of lead-free halide perovskites in photovoltaic devices57First-principles study on structural, electronic and optical properties of halide double perovskite Cs 2 AgBX 6 (B = In, Sb; X = F, Cl, Br, I)131Ultrafast glimpses of the excitation energy-dependent exciton dynamics and charge carrier mobility in Cs 2 SnI 6 nanocrystals6Numerical Analysis of Lead-free Cs2SnI6-Based Perovskite Solar Cell, with Inorganic Charge Transport Layers Using SCAPS-1D46Static and Dynamic Disorder in Formamidinium Lead Bromide Single Crystals33Environmentally-friendly perovskite nanocrystals based on titanium and tin0Alkali Tin Halides: Exploring the Local Structure of A2SnX6 (A = K, Rb; X = Cl, Br, I) Compounds Using Solid-State NMR and DFT Computations23A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications113Multi-functional fluorinated NiTiO3 perovskites for CO2 photocatalytic reduction, electrocatalytic water splitting, and biomedical waste management54CASTEP investigation of structural, electronic, and optical properties of halide perovskites RbXCl3 (X = Ge, Sn, Pb) for solar cell applications65High-performance metal halide perovskite transistors160Advancing Efficiency and Stability of Lead, Tin, and Lead/Tin Perovskite Solar Cells: Strategies and Perspectives28Compositionally engineered vacancy-ordered double-perovskite nanocrystals for photovoltaic application9Mixed titanium/tin vacancy-ordered double perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)1Halide Perovskites and Their Derivatives for Efficient, High‐Resolution Direct Radiation Detection: Design Strategies and Applications112Mixed-Cation Vacancy-Ordered Perovskites (Cs 2 Ti 1– x Sn x X 6 ; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability20Utilizing the Undesirable Oxidation of Lead-Free Hybrid Halide Perovskite Nanosheets for Solar-Driven Photocatalytic C(sp 3 )─H Activation: Unraveling the Serendipity17Charge-Carrier Dynamics and Relaxation in Cs2SnI6 Perovskite for Energy Storage: Existence of Anharmonic Rattling-Assisted Polaron Dynamics13Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study8Lead-Free Perovskite Solar Cells2Stability of CsPbI 3 with divalent cations incorporated via mechanochemical alloying8Atomic insights into the optoelectronic properties of vacancy-ordered double perovskite halide semiconductors22Photovoltaic Performance Study of Cs2SnI6-Based Perovskite Solar Cells with Gradient Structures: First-Principles Calculations and SCAPS Analysis28Optoelectronic and transport properties of vacancy-ordered double-perovskite halides: A first-principles study65Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics64Improving Photocatalytic Performance through Incorporation of Various Cations in A-site of Double Perovskite Material (Cs0.50MA0.50)2SnI6 for Degradation of Methylene Blue Dye Pollutant under Visible Light Irradiation1A-Cation-Dependent Excited State Charge Carrier Dynamics in Vacancy-Ordered Halide Perovskites: Insights from Computational and Machine Learning Models14Diverse carrier mobilities in halide perovskites: The role of conductive network and ionized impurity scattering11Computational study of physical properties of double perovskite Cs2SnX6 (X = Cl, Br, I) compounds for their potential applications in photovoltaic and photocatalytic31Isotope Synergetic Effect on Hybrid Organic–Inorganic Perovskite Single Crystal Carrier Transport and High-Performance Photodetectors8DFT-based simulation for the semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure1Excitonic and optoelectronic investigations of bromide-chloride mixed vacancy-ordered double tellurium perovskite systems6Tuning the Optical Absorption Edge of Vacancy-Ordered Double Perovskites through Metal Precursor and Solvent Selection13Exploring energy harvesting potential of lithium-based halide perovskites Li2CuSbZ6 (Z=Cl, Br): First principles approach13Application of X‐ray Pair Distribution Function to Batteries3Exploring the structural and photophysical properties of tri-cation mixed halide double perovskites (Cs 2 AgIn 0.85− X Ce X Bi 0.15 Cl 6 ) for high-performance phosphor-based WLEDs2Influence of organic cations on the structures of layered lead bromide perovskites1Strong lattice anharmonicity and glass-like lattice thermal conductivity in nitrohalide double antiperovskites: A case study based on machine-learning potentials2Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite20Two-step spin-coating of vacancy-ordered double perovskites enables growth of thin films for electronic devices1Unveiling metallic transition and enhanced thermodynamic stability in SrSiO₃ via Be incorporation: density functional theory perspective0Mitigation of nonradiative recombination by enhanced anharmonic lattice relaxation in mixed-anion perovskites6Octahedral units in halide perovskites99(NH3(CH2)7NH3)2Sn3I10, a Vacancy-Ordered Three-Dimensional Tin(II) Perovskite-Derived Semiconductor4Vacancy Ordered Double Perovskites [N(CH 3 ) 4 ] 2 SnX 6 (X=Cl, Br, I): Thermal Phase Transition and Wide Range Optical Absorption3Tuning Hot Carrier Dynamics in Vacancy-Ordered Halide Perovskites through Lattice Compression: Insight from ab Initio Quantum Dynamics and Machine Learning7All‐Inorganic Tin‐Containing Perovskite Solar Cells: An Emerging Eco‐Friendly Photovoltaic Technology23Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information7Re-designing lead-free halide perovskite RbSnF₃: structural and electronic band gap modifications induced by Indium doping using density functional theory4Tuning Phase Stability and Band Gap in Vacancy‐Ordered Double Perovskites Rb(2‐x)CsxSnI6 Through Variations in A‐Site Cation1Mixed-halide lead-free vacancy-ordered double perovskite Cs2Te(I1-xBrx)6 systems: Promising materials for efficient solar cells and CO2 reduction photocatalysis8Recent advances of theoretical investigation on lead-free metal halide perovskites4Bandgap prediction and design of halide double perovskites via ensemble machine learning6Exploring the Radiation Damage of Vacancy‐Ordered Double Perovskites, ((NH 4 ) (1− x ) FA x ) 2 SnBr 61Pseudohalide BF 4 − doping in metal halide perovskites: a first-principles perspective1Unraveling A-Site Cation Control of Hot Carrier Relaxation in Vacancy-Ordered Halide Perovskites Through Quantum Dynamics and Interpretable Machine Learning1Unveiling metallic transition and enhanced thermodynamic stability in SrSiO3 via Be incorporation: density functional theory perspective0Recent breakthroughs in lead-free perovskite nanocrystals7Humidity Induced Degradation Mechanisms in Tin Perovskite: Pathways and Structural Transformations0Phase Separation and Optical Absorption Signature in Mixed-Cation Halide Perovskite Films Processed under Ambient-Air Condition0Structural design principles for hybrid cadmium thiocyanate-halides containing bulky organic cations1Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory1Highly Emissive and Stable Ge(II)‐ and Sn(II)‐Based Vacancy‐Ordered Iodide Double Perovskites0Highly Emissive and Stable Ge(II)‐ and Sn(II)‐Based Vacancy‐Ordered Iodide Double Perovskites0Halogen-dependent optical response, band-edge alignment, and thermoelectric tunability in AlMgZ3 (Z = Cl, Br, I) cubic perovskites for photocatalytic water splitting and renewable energy applications: A first-principles investigation0

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  4. Synthesis, characterization and use of highly stable trimethyl sulfonium tin(IV) halide defect perovskites in dye sensitized solar cells

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  5. Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides

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  6. Rational Design of Halide Double Perovskites for Optoelectronic Applications

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  9. Influence of Sn/Ge Cation Exchange on Vacancy‐Ordered Double Perovskite Cs2Sn(1−x)GexI6: A First‐Principles Theoretical Study

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  12. Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor

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  31. A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I)

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  32. Anharmonic Molecular Vibrational Probes of Dynamical Organic–Inorganic Interactions in Two-Dimensional Hybrid Lead Iodide Perovskites

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  33. Development of tin-based perovskite materials for solar cell applications: A minireview

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  34. Giant isotope effect on phonon dispersion and thermal conductivity in methylammonium lead iodide

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  35. All‐inorganic Sn‐based Perovskite Solar Cells: Status, Challenges, and Perspectives

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  36. Ferroelastic Phase Transition in Formamidinium Tin(IV) Iodide Driven by Organic–Inorganic Coupling

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  37. Geometric Analysis and Formability of the Cubic A 2 BX 6 Vacancy-Ordered Double Perovskite Structure

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  38. Perovskite-inspired materials for photovoltaics and beyond—from design to devices

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  39. Revealing Local Disorder in a Silver-Bismuth Halide Perovskite upon Compression

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  40. Pressure-induced bandgap engineering of lead-free halide double perovskite (NH 4 ) 2 SnBr 6

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  41. Recent advances and challenges of inverted lead-free tin-based perovskite solar cells

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  42. Recent progress of tin-based perovskites and their applications in light-emitting diodes

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  44. Design of memristor materials from ordered-vacancy zincblende semiconductors

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  45. Doubling the Stakes: The Promise of Halide Double Perovskites

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  46. Doubling the Stakes: The Promise of Halide Double Perovskites

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  47. Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr3

    Nature Materials · 2021-03-15

    Tyson Lanigan-Atkins, Xing He, Matthew Krogstad, Daniel M. Pajerowski, Douglas L. Abernathy, Guangyong Xu, Zhijun Xu, Duck Young Chung, Mercouri G. Kanatzidis, Stephan Rosenkranz, R. Osborn, Olivier A. Delaire

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  48. Uncovering Halide Mixing and Octahedral Dynamics in Vacancy-Ordered Double Perovskites by Multinuclear Magnetic Resonance Spectroscopy

    ChemRxiv · 2021-03-16

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  49. Defect passivation and crystallization control of perovskite films for photovoltaic application

    Materials Today Nano · 2021-03-28

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  50. BiVO4/Cs2PtI6 Vacancy-Ordered Halide Perovskite Heterojunction for Panchromatic Light Harvesting and Enhanced Charge Separation in Photoelectrochemical Water Oxidation

    ACS Applied Materials & Interfaces · 2021-04-02

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