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RESEARCH PAPER · Journal of the American Chemical Society · 2016

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

Annalise E. Maughan, Alex M. Ganose, Mitchell M. Bordelon, Elisa M. Miller, David O. Scanlon, James Richmond Neilson

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Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6OriginalBeyond methylammonium lead iodide: prospects for the emergent field of ns 2 containing solar absorbers433Toward Lead-Free Perovskite Solar Cells1139Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality733Designing indirect–direct bandgap transitions in double perovskites387One-dimensional polymeric polybromotellurates( iv ): structural and theoretical insights into halogen⋯halogen contacts69Solution processing of air-stable molecular semiconducting iodosalts, Cs 2 SnI 6−x Br x , for potential solar cell applications228Progress on lead-free metal halide perovskites for photovoltaic applications: a review614Beyond Colloidal Cesium Lead Halide Perovskite Nanocrystals: Analogous Metal Halides and Doping330Solution-Processed Cesium Hexabromopalladate(IV), Cs2PdBr6, for Optoelectronic Applications258Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening396Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites671Fully‐Inorganic Trihalide Perovskite Nanocrystals: A New Research Frontier of Optoelectronic Materials285First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs 2 Sn X 6 ( X = Cl, Br, I)89Narrow-band anisotropic electronic structure of ReS255Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials344Computational Study of Halide Perovskite-Derived A 2 BX 6 Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability361Minute-Scale Degradation and Shift of Valence-Band Maxima of (CH 3 NH 3 )SnI 3 and HC(NH 2 ) 2 SnI 3 Perovskites upon Air Exposure59Recent theoretical progress in the development of perovskite photovoltaic materials86Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites154Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications133Enhanced stability of lead-free perovskite heterojunction for photovoltaic applications56Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers138Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications476Ambient-air-stable inorganic Cs 2 SnI 6 double perovskite thin films via aerosol-assisted chemical vapour deposition116Recent advances toward practical use of halide perovskite nanocrystals102Can B-Site Doping or Alloying Improve Thermal- and Phase-Stability of All-Inorganic CsPbX 3 (X = Cl, Br, I) Perovskites?554Inorganic Perovskite Solar Cells: A Rapidly Growing Field245Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)197Lead-Free Perovskite Nanocrystals for Light-Emitting Devices198Perovskite Solar Absorbers: Materials by Design118Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites175Recent progress in lead-free perovskite (-like) solar cells77Alternative Perovskites for Photovoltaics138Optical and Electrical Properties of Perovskite Variant (CH3NH3)2SnI665Highly Efficient Blue‐Emitting Bi‐Doped Cs2SnCl6 Perovskite Variant: Photoluminescence Induced by Impurity Doping502Tolerance 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) Iodides55Small‐Band‐Gap Halide Double Perovskites172Defect Perovskites under Pressure: Structural Evolution of Cs 2 SnX 6 (X = Cl, Br, I)72Efficient and stable emission of warm-white light from lead-free halide double perovskites2246Zero-Dimensional Cs2TeI6 Perovskite: Solution-Processed Thick Films with High X-ray Sensitivity97A pencil-and-paper method for elucidating halide double perovskite band structures61High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics103Luminescent perovskites: recent advances in theory and experiments259Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors295From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives1086Progress of Lead‐Free Halide Double Perovskites558Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications445α-CsPbI3 Colloidal Quantum Dots: Synthesis, Photodynamics, and Photovoltaic Applications77Anharmonic phonons and phase transitions in the vacancy-ordered double perovskite Cs2SnI6 from first-principles predictions59Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review229The Role of Goldschmidt’s Tolerance Factor in the Formation of A2BX6 Double Halide Perovskites and its Optimal Range405Lead-Free Halide Perovskites and Perovskite Variants as Phosphors toward Light-Emitting Applications159Revealing the structural, electronic and optical properties of lead-free perovskite derivatives of Rb2SnX6(X = Cl, Br and I): A theory calculation101Review on Recent Progress of All‐Inorganic Metal Halide Perovskites and Solar Cells454Lead‐Free Double Perovskites for Perovskite Solar Cells290Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites148Mechanoperovskites for Photovoltaic Applications: Preparation, Characterization, and Device Fabrication119Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K 2 SnX 6 (X = I, Br, Cl)154A lead-free Cs 2 PdBr 6 perovskite-based humidity sensor for artificial fruit waxing detection74Crystal structures of perovskite halide compounds used for solar cells126Dimensional reduction of the small-bandgap double perovskite Cs 2 AgTlBr 665Doping and ion substitution in colloidal metal halide perovskite nanocrystals482Is Cs 2 TiBr 6 a promising Pb-free perovskite for solar energy applications?103Prospects of lead-free perovskite-inspired materials for photovoltaic applications86Rare-earth-containing perovskite nanomaterials: design, synthesis, properties and applications422Highly Tunable Emission by Halide Engineering in Lead-Free Perovskite-Derivative Nanocrystals: The Cs2SnX6 (X = Cl, Br, Br/I, I) System55Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method220Recent processes on light-emitting lead-free metal halide perovskites99Mn Doping of CsPbI 3 Film Towards High-Efficiency Solar Cell80A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I)79Advancing Tin Halide Perovskites: Strategies toward the ASnX3 Paradigm for Efficient and Durable Optoelectronics84Recent Advancements and Challenges for Low-Toxicity Perovskite Materials182Cs 2 PtI 6 Halide Perovskite is Stable to Air, Moisture, and Extreme pH: Application to Photoelectrochemical Solar Water Oxidation80Lead-Free Cs 4 CuSb 2 Cl 12 Layered Double Perovskite Nanocrystals215Vacancy-Ordered Double Perovskite Cs2TeI6 Thin Films for Optoelectronics78Machine learning lattice constants for cubic perovskite A2XY6 compounds103Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications132Optoelectronic and thermoelectric properties of double perovskite Rb2PtX6 (X = Cl, Br) for energy harvesting: First-principles investigations107Doping in inorganic perovskite for photovoltaic application96All‐inorganic Sn‐based Perovskite Solar Cells: Status, Challenges, and Perspectives65Review on recent progress of lead-free halide perovskites in optoelectronic applications254Electronic, optical, and thermoelectric properties of perovskite variants A 2 BX 6 : Insight and design via first‐principles calculations62Geometric Analysis and Formability of the Cubic A 2 BX 6 Vacancy-Ordered Double Perovskite Structure89Boosting triplet self-trapped exciton emission in Te(IV)-doped Cs2SnCl6 perovskite variants239Perovskite-inspired materials for photovoltaics and beyond—from design to devices206Lead‐free metal‐halide double perovskites: from optoelectronic properties to applications85Lead-free halide perovskites: a review of the structure–property relationship and applications in light emitting devices and radiation detectors102Lead-free halide double perovskites: Toward stable and sustainable optoelectronic devices150First-principles study of lead-free double perovskites Rb2TeX6 (X = Cl, Br, and I) for solar cells and renewable energy143Lead-Free Perovskite Materials for Solar Cells421Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs 2 AgBiCl 6 Double Perovskite116An antibonding valence band maximum enables defect-tolerant and stable GeSe photovoltaics108Lead‐Free Cs 2 SnI 6 Perovskites for Optoelectronic Applications: Recent Developments and Perspectives71Defective perovskites Cs2SeCl6 and Cs2TeCl6 as novel high temperature potential thermoelectric materials102A new lead free double perovskites K2Ti(Cl/Br)6; a promising materials for optoelectronic and transport properties; probed by DFT107Doubling the Stakes: The Promise of Halide Double Perovskites159Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study225A Review on Cs-Based Pb-Free Double Halide Perovskites: From Theoretical and Experimental Studies to Doping and Applications73Synthesis of 0D Manganese‐Based Organic–Inorganic Hybrid Perovskite and Its Application in Lead‐Free Red Light‐Emitting Diode195The Role of Dimensionality on the Optoelectronic Properties of Oxide and Halide Perovskites, and their Halide Derivatives179New lead‐free double perovskites X 2 GeI 6 (X = K, Rb, Cs) for solar cells, and renewable energy as an alternate of hybrid perovskites58Doped all-inorganic cesium zirconium halide perovskites with high-efficiency and tunable emission68Advances in Tin(II)‐Based Perovskite Solar Cells: From Material Physics to Device Performance74Defect Passivation in Air‐Stable Tin(IV)‐Halide Single Crystal for Emissive Self‐Trapped Excitons85Emerging Perovskite Solar Cell Technology: Remedial Actions for the Foremost Challenges81Bismuth-based halide perovskite and perovskite-inspired light absorbing materials for photovoltaics590D Perovskites: Unique Properties, Synthesis, and Their Applications386Electronic structure and stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) vacancy ordered double perovskites65Lattice Dynamics and Optoelectronic Properties of Vacancy-Ordered Double Perovskite Cs 2 TeX 6 (X = Cl – , Br – , I – ) Single Crystals63Real-time and ultrasensitive humidity sensor based on lead-free Cs2SnCl6 perovskites65Colloidal Synthesis and Tunable Multicolor Emission of Vacancy‐Ordered Cs2HfCl6 Perovskite Nanocrystals74First-principles study of lead-free double perovskites Ga2PdX6 (X = Cl, Br, and I) for solar cells and renewable energy65Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Cl ): First‐principles calculations103Physically Detachable and Operationally Stable Cs2SnI6 Photodetector Arrays Integrated with µ‐LEDs for Broadband Flexible Optical Systems58Intrinsically Low Thermal Conductivity in the n-Type Vacancy-Ordered Double Perovskite Cs 2 SnI 6 : Octahedral Rotation and Anharmonic Rattling100Unraveling the triplet excited-state dynamics of Bi3+ in vacancy-ordered double perovskite Cs2SnCl6 nanocrystals76Recent progress of lead-free halide double perovskites for green energy and other applications58Strategies for high‐performance perovskite solar cells from materials, film engineering to carrier dynamics and photon management56Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A 2 BX 6 for Optoelectronic Applications70Investigation of Defects in Cs2SnI6‐Based Double Perovskite Solar Cells Via SCAPS‐1D98Recent Progress of Carbon‐Based Inorganic Perovskite Solar Cells: From Efficiency to Stability119Highly Stable Lead‐Free Perovskite Single Crystals with NIR Emission Beyond 1100 nm56Stability strategies of perovskite quantum dots and their extended applications in extreme environment: A review61Thermoelectric properties of A2BCl6: A first principles study163Recent promise of lead-free halide perovskites in optoelectronic applications100Boosting the Self-Trapped Exciton Emission in Cs2NaYCl6 Double Perovskite Single Crystals and Nanocrystals81Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs 2 TiX 6 )75A Review of Perovskite-Based Photodetectors and Their Applications146Vacancy-Ordered Double Perovskites Cs2BI6 (B = Pt, Pd, Te, Sn): An Emerging Class of Thermoelectric Materials76Recent Developments of Optoelectronic Synaptic Devices Based on Metal Halide Perovskites123A DFT investigation of lead-free TlSnX 3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices90Design potential and future prospects of lead-free halide perovskites in photovoltaic devices57Lead metal halide perovskite solar cells: Fabrication, advancement strategies, alternatives, and future perspectives64A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications113Scrutinized the spin-orbit coupling effect on the elastically and thermodynamically stable Rb2BCl6 (B = Pb, Ti) double perovskites for photocatalytic, optoelectronic and renewable energy applications60High-performance metal halide perovskite transistors160Synthesis, structural and optical properties of lead free Cs2CuBiCl6: A potential & promising eco-friendly double perovskite for solar cell applications58Issues, Challenges, and Future Perspectives of Perovskites for Energy Conversion Applications70Wide-bandgap all-inorganic lead-free perovskites for ultraviolet photodetectors94Wide‐Bandgap Perovskite‐Inspired Materials: Defect‐Driven Challenges for High‐Performance Optoelectronics65DFT aided prediction of phase stability, optoelectronic and thermoelectric properties of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double perovskites for energy harvesting technology106Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance72Narrow-Bandgap Halide Perovskite Cs 4 CuSb 2 Cl 12 with Full-Spectrum Photothermal Conversion65Enabling Enhanced Photocatalytic Hydrogen Evolution in Water by Doping Cs2SnBr6 Perovskite with Pt90Recent Trends and Challenges in Lead-Free Perovskite Solar Cells: A Critical Review115Optoelectronic and transport properties of vacancy-ordered double-perovskite halides: A first-principles study65Beyond lead halide perovskites: Crystal structure, bandgaps, photovoltaic properties and future stance of lead-free halide double perovskites87Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics64

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  6. One-dimensional polymeric polybromotellurates( iv ): structural and theoretical insights into halogen⋯halogen contacts

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  7. Solution processing of air-stable molecular semiconducting iodosalts, Cs 2 SnI 6−x Br x , for potential solar cell applications

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  9. Beyond Colloidal Cesium Lead Halide Perovskite Nanocrystals: Analogous Metal Halides and Doping

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  44. Highly Efficient Blue‐Emitting Bi‐Doped Cs2SnCl6 Perovskite Variant: Photoluminescence Induced by Impurity Doping

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

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  46. Predicting the thermodynamic stability of double-perovskite halides from density functional theory

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  47. Rational Design of Halide Double Perovskites for Optoelectronic Applications

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  48. Hydrogen Bonding Controls the Structural Evolution in Perovskite-Related Hybrid Platinum(IV) Iodides

    Inorganic Chemistry · 2018-08-03

    Hayden A. Evans, Douglas H. Fabini, Jessica L. Andrews, Mitchell Koerner, Molleigh B. Preefer, Guang Xin Wu, Fred Wudl, Anthony Kevin Cheetham, Ram Seshadri

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  49. Small‐Band‐Gap Halide Double Perovskites

    Angewandte Chemie International Edition · 2018-08-07

    Adam H. Slavney, Linn Leppert, Abraham Saldivar Valdes, Davide Bartesaghi, Tom J. Savenije, Jeffrey B. Neaton, Hemamala I. Karunadasa

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  50. Small‐Band‐Gap Halide Double Perovskites

    Angewandte Chemie · 2018-08-08

    Adam H. Slavney, Linn Leppert, Abraham Saldivar Valdes, Davide Bartesaghi, Tom J. Savenije, Jeffrey B. Neaton, Hemamala I. Karunadasa

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