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RESEARCH PAPER · Advanced Functional Materials · 2022

Mixed Chalcogenide‐Halides for Stable, Lead‐Free and Defect‐Tolerant Photovoltaics: Computational Screening and Experimental Validation of CuBiSCl 2 with Ideal Band Gap

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Mixed Chalcogenide‐Halides for Stable, Lead‐Free and Defect‐Tolerant Photovoltaics: Computational Screening and Experimental Validation of CuBiSCl 2 with Ideal Band GapOriginalProspect for Bismuth/Antimony Chalcohalides‐Based Solar Cells60Direct Band Gap Chalcohalide Semiconductors: Quaternary AgBiSCl2 Nanocrystals27Recent Advances in Patterning Strategies for Full-Color Perovskite Light-Emitting Diodes105Enhancing the inherent stability of perovskite solar cells through chalcogenide-halide combinations45Synergy of P Doping and Crystallinity Modulation in Carbon Nitride for Enhancing Photocatalytic Uranyl Reduction0Synergy of P Doping and Crystallinity Modulation in Carbon Nitride for Enhancing Photocatalytic Uranyl Reduction0Recent developments in low-dimensional heterostructures of halide perovskites and metal chalcogenides as emergent materials: Fundamental, implementation, and outlook12Mechanism insight into double S-scheme heterojunctions and atomic vacancies with tunable band structures for notably enhanced light-driven enrofloxacin decomposition8High-Efficiency and Ultra-Stable Cesium–Bismuth-Based Lead-free Perovskite Solar Cells without Modification28Synthesis, Structure, and Properties of CuBiSeCl 2 : A Chalcohalide Material with Low Thermal Conductivity20Synergy of P doping and crystallinity modulation in carbon nitride for enhancing photocatalytic uranyl reduction19Lone Pair Induced 1D Character and Weak Cation–Anion Interactions: Two Ingredients for Low Thermal Conductivity in Mixed-Anion Metal Chalcohalide CuBiSCl236A novel strategy for discovering inorganic solar-cell absorbers: leveraging octahedral features in ABX 3 structures5Evaluating the potential of CsBiSCl 2 as a solar absorber0Bridging theory and experiment in defect-tolerant semiconductors for photovoltaics23Tailoring Bi to boost CuAgBi2I8 solar cells7The Rise of Chalcohalide Solar Cells: Comprehensive Insights From Materials to Devices20Quaternary sulfo-halides perovskite solar cell: In depth electrical and impedance spectroscopy analysis5Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl 211Perovskite‐Inspired Materials (PIMs): Exploring Their Potential for Photovoltaic Applications8Examining the optoelectronic and photovoltaic characteristics of Mg3SbM3 (M = F, Cl, Br) perovskites with diverse charge transport layers through numerical optimization and machine learning techniques13Spontaneous ordering in ultra-large anion size-mismatched BaZr (S1−xOx)31Ag doped ZnSe as electron transport layer with enhanced electron mobility and better band alignment for efficient lead free - all inorganic CuBiSCl2 perovskite solar cells: a simulation4High n -type thermoelectric performance due to anisotropic charge-phonon transport in CuBiSCl 26Silver–bismuth perovskite-inspired materials: chemistry, optoelectronic properties, and emerging applications in photovoltaics and beyond17Assessing the Impact of Static Instability on Intrinsic Defects in Photovoltaic Material CuBiSCl 2 by First-Principles Molecular Dynamics Simulation1Low-toxicity light-absorbing materials for indoor photovoltaic applications4First-principles investigation of CuBiSeCl 2 : a quaternary halide chalcogenide material for advanced optoelectronic and thermoelectric energy harvesting and conversion technologies2Layered mixed-anion chalcohalides Pb 4 Sb 4 Q 9 Cl 2 (Q = S, Se): puckered 2D frameworks, indirect band gaps, and low thermal conductivity0Machine Learning for the Prediction of Chalcohalide Energy Band Gaps: A Tool for Identifying New Photovoltaic and Photosensitive Materials1Cu 7.62 Bi 6 Se 12 Cl 6 I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material0Machine Learning for Designing Perovskites and Perovskite‐Inspired Solar Materials: Emerging Opportunities and Challenges7Unveiling the Electronic Landscape in Lead-Free Silver (Copper)–Bismuth–Sulfide (Halide) Semiconductors: Insights into Charge Carrier Transport and Trapping Characteristics1Using bond characteristics to predict self-healing properties in materials for sustainable energy conversion1Defect states and charge carrier dynamics in lead-free metal halide perovskites2

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