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RESEARCH PAPER · Chemistry of Materials · 2024

A-Site Cation Chemistry in Halide Perovskites

Matthew P. Hautzinger, Willa Mihalyi‐Koch, Song Jin

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A-Site Cation Chemistry in Halide PerovskitesOriginalDecoding halide perovskites for neuromorphic and memristive devices18Strategies for performance and stability advancement in multicomponent perovskite photovoltaics19A-Site-Mediated Lattice Strain and Phase Control for Spectrally Tunable and High-Quality Quasi-Two-Dimensional Blue Perovskite Films0Screw-Dislocation-Driven Growth of 2D Perovskite Spiral Microplates10Optimizing Excited Charge Dynamics in Layered Halide Perovskites through Compositional Engineering14Enhanced Photoluminescence of Cesium Cadmium Chloride via Cu Doping for X-ray Detection and Anticounterfeiting Applications6TEMPO bulk passivation boosts the performance and operational stability of rapid-annealed FAPI perovskite solar cells11Pb:Sn Ratio-Driven Polytypism and Band Modulation in Photoresponsive Hexagonal Perovskitoids10Tuning Self-Trapped Exciton Emission in 1D White-Light Emitting Perovskites Through Halide Composition and Synthesis Route7Multifunctional Polar 2D Lead Iodide Perovskites Exhibiting Persistent Spin Texture15Small Cations for Engineering 3D Hybrid Perovskites7Enhancing the performance of FAPbI3 using organic and inorganic transport layers in perovskite solar cells19First-principles discovery of half-metallicity in lead-free CsBCl 3 (B = Ti, V, Cr) halide perovskites for spintronic and spin-dependent applications20Chiral 3D Perovskite Single Crystals Realized by Lattice Expansion6Halide Perovskite Photocatalysts for Solar Energy Harvesting: Concept, Major Advances, and Challenges5Data-Driven Design of Halide Perovskites for Efficient Green Light-Emitting Diodes via Machine Learning and DFT5Cubic Cesium Lead Bromide Stabilized by Ethylammonium Incorporation32D halide perovskites in modern electronics and their impact on high-performance resistive-switching memory device and field-effect transistors11Comparative Review of Field-Effect Transistors Based on Three-Dimensional, Two-Dimensional, and Double Halide Perovskites4Local Symmetry Breaking and Hidden Spin Polarization in 2D Hybrid Perovskites with Nonprimary Ammonium Cations14Unveiling Halide Perovskites: An Emerging Electrocatalyst for Oxygen and Hydrogen Electrocatalysis3Cage Balancing Enhances Optoelectronic and Lasing Performance in Stable Quasi-2D Tin Iodide Perovskites11Feature-Guided Inverse Design of Organic A-Site Cations for Perovskites Dimensional Engineering2Two-dimensional halide perovskite memristors for resistive switching memory systems9A New Series of Multication M LiZnS 2 (M = Na, K, Rb, and Cs) Compounds for Photovoltaic Applications─A First-Principles Study2Effects of Sn 4+ solid solubility mechanisms on the electromechanical and energy storage performance of (Ba 0.85 Ca 0.15 )(Ti 0.92 Zr 0.08 )O 31Improper narrow bandgap molecular ferroelectrics enable light-excited pyroelectricity for broadband self-powered photoactivities4Modulation of Tolerance Factor and Vacant Oxygen Holes of Doped and Undoped Lanthanum Oxides Toward Electrocatalytic Oxygen Evolution Reactions: Perovskites Versus Nonperovskites Materials1Halide Perovskite Nanostructures: Processing Methods and Optoelectronics Applications23Facet‐Engineered Rubidium Lead Halide Nanocrystals for Pyro‐Phototronic Broadband Photodetection2An Exploration of the Role of Acetamidinium Substitution in Methylammonium Lead Iodide Perovskites1Hydrogen‐Bond‐Directed Assembly of Steric Networks in Two‐Dimensional Germanium, Tin, and Lead Halide Perovskites: Highly Efficient, Ultranarrow Emission and Nonlinear Optical Properties4Progress, current challenges, and future opportunities for Sn-based perovskite solar cells: A comprehensive review10Highly Efficient TiO2/SrSnO3 Composite Photocatalysts via Simple Electrostatic-Ultrasonic Assembly for Photocatalytic Water Splitting1Impact of alkali (Na, K, Cs) substitution on the structural, electronic and optical properties of MAPI perovskites: a first-principles approach1Effect of diphenyliodonium ionic additives on crystallization control and interface stabilization in high-efficiency two-step fabricated perovskite solar cells4Low-carbon, low-hazard synthesis of FAPbBr3 perovskite nanocrystals with KBr post-treatment for ultra-stable pure-green heterostructured luminescent powder1Rb 4 CuSb 2 Cl 11 and Rb 2 In 0.91(0.2) Sb 0.09 Cl 5 ·H 2 O: Wide Band Gap 0D Metal Halide Semiconductors0Ion Migration Control in Lead‐Free Halide Perovskite Transistors for Logic and Neuromorphic Circuits8Bonding Mechanisms Underpinning Structural and Electronic Properties of Halide Perovskites2CsPbX3@MOF nanocomposites: design strategies for efficient luminescence sensing and photocatalysis9Regulation of phase distribution via A-site cation reactivity for efficient Dion-Jacobson 2D perovskite solar cells1Chemical diversity encoded in symmetry: universal distortion rules and design principles for perovskites1Deep Learning-Based Generation of Lead-Free Organic–Inorganic Hybrid Halide Perovskite Materials Using Conditional Variational Autoencoders0Empirical equations to estimate tetragonal to cubic phase transitions in lead iodide perovskites1Enhanced stability and ultraviolet photodetection performance in CsPbBr 3 nanoplatelets via FA doping0Formamidinium-based perovskites: from fundamental properties to solar cell applications0High-throughput screening of piezoelectric hybrid organic–inorganic perovskites via density-functional theory and machine learning3Hydrated zirconium coordination enhanced the photoluminescence performance in 0D cadmium manganese based perovskites0Introduction and Classification of Lead-Free Perovskite Materials0Isomer-Dependent Phase-Change Perovskites for Thermochromic Smart Photovoltaic Window Applications0Machine learning enabled discovery of photocatalytic ABX 3 perovskite materials0Machine learning insights into band gap properties in halide-based perovskites0Phase Separation and Optical Absorption Signature in Mixed-Cation Halide Perovskite Films Processed under Ambient-Air Condition0Self-powered perovskite photodetector with chocolate-chip-cookie structure1Strategies toward efficient tin-based perovskite solar cells0Structural, optical, and electrical dynamics of Cs 3 Fe 2 Cl 9 : a lead-free triple perovskite candidate for advanced optoelectronics2Structure–Property Relationships in Lead-Free A₃SbCl₃ (A = Mg, Ca, Sr, Ba) Halide Perovskites: A DFT Study0Theoretical Design and Characterization of Rb 2 ZnRuCl 6 and Cs 2 ZnRuCl 6 Novel Halide Perovskites2Unraveling Phase Stability and Distortion Mechanisms in RbGeX 3 (X = I, Br, Cl) Perovskites via First‐Principles Calculations0First-principles study of lead-free halide double perovskite Cs2B'AgX6 (B'=Ir, Rh, X = Cl, Br, and I) as potential material in optoelectronic devices with SISSO-based feature selection2Soft lattice elasto-plasticity of halide perovskites: origin of multifunctionalities2Shining Light on Halide Perovskites: Teaching Analytical Chemistry Using Flexible, Inquiry-Based Experiments4Chiral-deformation-induced polarons as a design principle for white-light emission in 2D organic halide perovskites0Local Symmetry Breaking in 3D Hybrid Perovskites with 3-Hydroxyazetidinium1Structural, mechanical, electronic, and optoelectronic properties of wide-band-gap hydride perovskite BaNaH3Pt from hybrid density functional theory3Dimerization of Organic Cations Triggered by Self-Interstitials Enhances the Stability and Carrier Lifetime of FAPbI 3 Perovskites1In-situ organic cation evolution driven sequential crystal transformation in hybrid metal halides1Chiral Nonlinear Optical Response in Achiral Quasi‐2D Perovskite Ferroelectric Featuring Unusually Large A‐Site Cation9Designing Stable Nanoarchitectonics of Metal Halide Perovskite‐Based Materials for Aqueous Electrocatalysis3Chiral Nonlinear Optical Response in Achiral Quasi‐2D Perovskite Ferroelectric Featuring Unusually Large A‐Site Cation2A unified framework across materials, processing, and performance for perovskite quantum dot photovoltaics3A-site composition-property relations in halide perovskites: which descriptors do what?1Vacuum‐Evaporated, Lead‐Free RbYbI 3 Perovskite Interlayers for Universal Electron Injection in High‐Performance Organic Light‐Emitting Diodes4Advancing mixed cation perovskite solar cells through cesium incorporation: attaining 30.37% conversion efficiency1Dimensionality Engineering: A Pathway to Ferroelectric Halide Perovskites3Multiscale Perspectives on Perovskite Instability: From Atomistic Deformation to Device Degradation in Perovskite Solar Cells2Unlocking charge transport in Dion-Jacobson perovskite solar cells through rational spacer design2Lead-free perovskite materials for efficient indoor light energy harvesting: recent advancements and future prospects1Eco-engineered perovskite solar cell technology: Scalable fabrication, lifecycle and field ready renewable innovations0CsPbBr 3 Perovskite Nanocrystals for Photo-Electrochemical Supercapacitor Applications1Green antisolvent engineering for high-quality mixed-cation perovskite films synthesized in ambient air0Stability Engineering of Perovskite Photoelectrodes for PEC Water Splitting0Lead-free all-inorganic halide perovskites for resistive switching memory: Mechanisms and emerging applications0Chiral Dion‐Jacobson Silver/Antimony‐Based Double Perovskite Ferroelectrics Enable Ultralow Dose n ‐Type X‐Ray Detection7Optoelectronic property optimization in methylammonium lead iodide through organic cation substitution: Unravelling the paradox between transport properties1Spacer Cation-Driven Band-Edge Reconstruction and Carrier Lifetime Enhancement in Two-Dimensional Ruddlesden–Popper Perovskites1Structure-property relationships in lead-free A₃SbCl₃ (A = Mg, Ca, Sr, Ba) halide perovskites: A DFT study1A-Site Engineering in Lead Halide Perovskites for Visible-Light-Driven Selective Oxidation of Cyclohexane1Arc‐plated Graphene Enables Perovskite Surface Passivation for Durable and Efficient Solar Cells0Ink Design for Printing Perovskite Solar Cells and Modules0Symmetry‐Driven Band Gap Engineering in Lead Halide Perovskites0Defect regulation through materials processing in organic–inorganic hybrid perovskite photovoltaics0Solvent Esterification and Stoichiometric Control in Ambient-Grown FAPbI 3 Single-Crystal Solar Cells0Structural dynamics of low-dimensional lead-free azetidinium metal halides: a Raman spectroscopic study0Competitive Coordination-Driven Phase Evolution toward Phase-Pure Quasi-2D Dion−Jacobson Perovskites with Uniform Quantum Wells0Halide Perovskites for Photo(electro)catalytic Sustainable Energy: Recent Advances and Challenges1Thermodynamic and Electronic Effects of B-Site Alloying in Halide Perovskites0A perovskite oxyfluoride electrode for efficient and robust rechargeable zinc-air batteries0Environmental Effects on RRAM Cells Based on 2D Halide Perovskite Materials0Evaluation of machine learning models in the search of interpretable structure maps of perovskites and spinels0Stoichiometric MACl/PbCl2 Additive Engineering for Improved Reproducibility and Carrier Lifetime in FA/Cs Mixed-Halide Perovskite Solar Cells0Sb3+ Doping Enables Tunable Multicolor Emission and Reversible Thermochromism in Pb-In Binary Hybrid Metal Halides0Bandgap Engineering, Catalytic Activity and Device Integration: Perovskites at the Frontier of Sustainable Energy Technologies0Effects of selected transition metal dopants (Sn, Bi, and Sb) on the optoelectronic properties of formamidinium lead halide perovskite materials: A density functional theory study0Dynamic Lone Pair Expression‐Driven Strong Light Emission in a Zero‐Dimensional Ge(II)‐Based Perovskite0Performance loss management of wide-bandgap perovskite in all-perovskite tandem photovoltaic applications0Low-Dimensional Perovskites and Metal Halides across Structures and Functions: Connectivity, Dimensionality, and Emerging Principles1Interfacial Energetics in Metal Halide Perovskite Solar Cells0Applications of perovskites-based materials in the removal of typical gaseous pollutants: A review0Lead-free perovskites using divalent superatom ions with tunable electronic structures and high efficiency0Wide-Temperature-Range Near-Zero Thermal Expansion via Stuffing-Controlled Dynamics in Diamond-Like Materials0Resolving the true ground-state structure and origin of high-symmetry instability in lead-free perovskite RbSrI 30Structural, infrared, magnetic, and symmetry analyses of the phase transitions (R3c→Pm3m→Pmna) in multiferroic system Bi1-xGdxFeO3 (0 ≤ x ≤ 0.2)0SHAP-augmented interpretable machine learning unlocks lead-free double perovskites for high-performance green light-emitting diodes0A-Site Cation Template-Induced N–H···O Hydrogen-Bond Orientations for Constructing Three-Dimensional Cesium-Based Energetic Molecular Perovskites0Towards a Balance between Functionality and Stability: Energy‐Safety Synergistic Mechanisms and Prospects in Perovskite Energetic Materials0A-Site Cation Engineering of CsPbBr3 Nanocrystals: Correlating Lattice Microstrain, Optical Properties, and Photodetector Performance0Bifunctional carboxylate pseudohalide anions enable synergistic defect passivation and moisture resistance at MAPbI3 surfaces0Metal halide-based perovskites for green hydrogen production01D hybrid lead bromide perovskitoid with five-coordinated [PbBr5]3- square pyramids for sensitive X-ray detection0Insights into the structural stability and lattice dynamics of CsCdBr3 via X-ray diffraction and multinuclear magnetic resonance spectroscopy0Integrated compositional and waveguide control for enhanced amplified spontaneous emission in metal halide perovskite thin films0

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  9. Tuning Self-Trapped Exciton Emission in 1D White-Light Emitting Perovskites Through Halide Composition and Synthesis Route

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  31. An Exploration of the Role of Acetamidinium Substitution in Methylammonium Lead Iodide Perovskites

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  37. Low-carbon, low-hazard synthesis of FAPbBr3 perovskite nanocrystals with KBr post-treatment for ultra-stable pure-green heterostructured luminescent powder

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  39. Ion Migration Control in Lead‐Free Halide Perovskite Transistors for Logic and Neuromorphic Circuits

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  40. Bonding Mechanisms Underpinning Structural and Electronic Properties of Halide Perovskites

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  42. Regulation of phase distribution via A-site cation reactivity for efficient Dion-Jacobson 2D perovskite solar cells

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  43. Chemical diversity encoded in symmetry: universal distortion rules and design principles for perovskites

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  44. Deep Learning-Based Generation of Lead-Free Organic–Inorganic Hybrid Halide Perovskite Materials Using Conditional Variational Autoencoders

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  45. Empirical equations to estimate tetragonal to cubic phase transitions in lead iodide perovskites

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    Fernando B. Minussi, Rogério M. da Silva, Thays Brondani Abreu, Jose A. Eiras, Eudes Borges Araújo

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