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RESEARCH PAPER · ACS Energy Letters · 2017

Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering

Ke‐Zhao Du, Xiaoming Wang, Qiwei Han, Yanfa Yan, David B. Mitzi

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Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap EngineeringOriginalImpact of Bi3+ Heterovalent Doping in Organic–Inorganic Metal Halide Perovskite Crystals214Hybrid Halide Perovskites: Fundamental Theory and Materials Design11Electrons, Excitons, and Phonons in Two-Dimensional Hybrid Perovskites: Connecting Structural, Optical, and Electronic Properties397Low‐Bandgap Cs4CuSb2Cl12 Layered Double Perovskite: Synthesis, Reversible Thermal Changes, and Magnetic Interaction99Band-Like Charge Transport in Cs2AgBiBr6 and Mixed Antimony–Bismuth Cs2AgBi1– x Sb x Br6 Halide Double Perovskites118Doping Mn2+ in Single-Crystalline Layered Perovskite Microcrystals98Synthesis and mixing of complex halide perovskites by solvent-free solid-state methods100B-Site doped lead halide perovskites: synthesis, band engineering, photophysics, and light emission applications179Tuning the bandgap of Cs 2 AgBiBr 6 through dilute tin alloying92Manipulation of Bi 3+ /In 3+ Transmutation and Mn 2+ ‐Doping Effect on the Structure and Optical Properties of Double Perovskite Cs 2 NaBi 1‐ x In x Cl 6209Composition Stoichiometry of Cs2AgBiBr6 Films for Highly Efficient Lead-Free Perovskite Solar Cells372Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide49Defect Physics of Pseudo-cubic Mixed Halide Lead Perovskites from First Principles0Material Design and Optoelectronic Properties of Three-Dimensional Quadruple Perovskite Halides92Doping and ion substitution in colloidal metal halide perovskite nanocrystals482Hybrid Halide Perovskites: Fundamental Theory and Materials Design2Recent Advancements in Crystalline Pb-Free Halide Double Perovskites76Stable Mn-Doped CsPbCl3 Nanocrystals inside Mesoporous Alumina Films for Display and Catalytic Applications9Theoretical Design for the Non-Toxic and Earth-Abundant Perovskite Solar Cell Absorber Materials17Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles44Challenges, recent advances and improvements for enhancing the efficiencies of ABX3-based PeLEDs (perovskites light emitting diodes): A review41Halide Mixing and Phase Segregation in Cs2AgBiX6 (X = Cl, Br, and I) Double Perovskites from Cesium-133 Solid-State NMR and Optical Spectroscopy78Discrete composition control of two-dimensional morphologic all-inorganic metal halide perovskite nanocrystals27Development of structure and tuning ability of the luminescence of lead-free halide perovskite nanocrystals (NCs)43Gemischte Gruppe‐14‐15‐Metallate als Modellverbindungen für dotierte Bleihalogenidperowskite0Mixed Group 14–15 Metalates as Model Compounds for Doped Lead Halide Perovskites17Reliability of 3D Cs 2 M + M 3+ X 6 type absorbers for perovskite solar cells: assessing the figures of merit23Synthesis, crystal chemistry, and optical properties of two methylammonium silver halides: CH 3 NH 3 AgBr 2 and CH 3 NH 3 Ag 2 I 35Optical Anisotropy and Phase Transitions in Lead Halide Perovskites23Electronic and Optical Properties of C4N2H14-Based Lead-Less Halide Perovskites Investigated by First Principles0Investigations of modulation effect of co-metal ions on the optical properties of the hybrid double perovskites (MA) 2 AgBi 1− x Sb x Br 63Multi-Dopant Engineering in Perovskite Cs2SnCl6: White Light Emitter and Spatially Luminescent Heterostructure58Crystalline Intermarriage of Hybrid Organic–Inorganic Halide Perovskite and Epoxide: Enhanced Stability and Modified Optical Properties8Electronic Doping Strategy in Perovskite Solar Cells2Fabrication Strategies and Optoelectronic Applications of Perovskite Heterostructures40Impact of Bi doping on nonradiative carrier recombination in CsPbI 310Wide-Bandgap Perovskite Quantum Dots in Perovskite Matrix for Sky-Blue Light-Emitting Diodes160Characterization of interfaces: Lessons from the past for the future of perovskite solar cells11Fast HCl-free Synthesis of Lead-free Rb2ZrCl6:xSb3+ Perovskites15Factors influencing self-trapped exciton emission of low-dimensional metal halides115Studies on the Light-Induced Phase Transition of CsPbBr3 Metal Halide Perovskite Materials17Resolving the Perovskite Degradation Mechanism by Machine Learning Potential: The Case of CsPbI39Multi-Mode Photoluminescence Regulation in a Zero-Dimensional Organic–Inorganic Hybrid Metal Halide Perovskite─[(CH3)4N]2SnCl629First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)15Sustainable A2BⅠBⅢX6 based lead free perovskite solar cells: The challenges and research roadmap for power conversion efficiency improvement11A DFT study of physical properties of the double halide perovskite Cs 2 AgBiCl 6 under strain effects14The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV3Sb5 Kagome Compound: Ab initio Approach1Multiple B-site doping suppresses ion migration in halide perovskites95Octahedral Factor Regulation Engineering To Achieve High-Entropy Metal Halide Perovskite Alloys Incorporating Cl–, Br–, and I– at the X Site10Discovering novel halide perovskites using generative adversarial networks and random forest regression4Reversible Thermochromism in Lead-Free 2D Copper-Based Perovskites for Smart Solar Applications3Performance of ultraviolet photodetectors based on low dimensional metal halide CsAgBr20Bi–Sb Co‐Alloying Tunes Photoexcited State Dynamics in (4FPEA) 4 AgBi 1−x Sb x I 8 Layered Double Perovskites through Structural Confinement1Impact of the temperature-dependent processing on the photoelectrical properties of CsSnBr 30First-principles investigation of structural, electronic, optical, and photocatalytic properties of A2SeBr6 (A = K, Rb, Cs) double perovskites for hydrogen production7

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  1. Impact of Bi3+ Heterovalent Doping in Organic–Inorganic Metal Halide Perovskite Crystals

    Journal of the American Chemical Society · 2017-12-21

    Pabitra K. Nayak, Michael Sendner, Bernard Wenger, Zhiping Wang, Kshama Sharma, Alexandra J. Ramadan, Robert Lovrinčić, Annemarie Pucci, Perunthiruthy K. Madhu, Henry James Snaith

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  2. Hybrid Halide Perovskites: Fundamental Theory and Materials Design

    Springer eBooks · 2018-01-01

    Marina Rucsandra Filip, George Volonakis, Feliciano Giustino

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  3. Electrons, Excitons, and Phonons in Two-Dimensional Hybrid Perovskites: Connecting Structural, Optical, and Electronic Properties

    The Journal of Physical Chemistry Letters · 2018-02-26

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  4. Low‐Bandgap Cs4CuSb2Cl12 Layered Double Perovskite: Synthesis, Reversible Thermal Changes, and Magnetic Interaction

    Chemistry - An Asian Journal · 2018-05-29

    Nancy Singhal, Rayan Chakraborty, Prasenjit Ghosh, Angshuman Nag

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  5. Band-Like Charge Transport in Cs2AgBiBr6 and Mixed Antimony–Bismuth Cs2AgBi1– x Sb x Br6 Halide Double Perovskites

    ACS Omega · 2018-09-24

    Eline M. Hutter, María C. Gélvez‐Rueda, Davide Bartesaghi, Ferdinand C. Grozema, Tom J. Savenije

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  6. Doping Mn2+ in Single-Crystalline Layered Perovskite Microcrystals

    ACS Energy Letters · 2018-12-26

    Sumit Kumar Dutta, Anirban Dutta, Samrat Das Adhikari, Narayan C. Pradhan

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  7. Synthesis and mixing of complex halide perovskites by solvent-free solid-state methods

    Journal of Solid State Chemistry · 2018-12-29

    Bryan A. Rosales, Lin Wei, Javier Vela

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  8. B-Site doped lead halide perovskites: synthesis, band engineering, photophysics, and light emission applications

    Journal of Materials Chemistry C · 2019-01-01

    Binbin Luo, Fei Li, Ke Xu, Yan Xia Guo, Ying Liu, Zhiguo Xia, Jin Zhong Zhang

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  9. Tuning the bandgap of Cs 2 AgBiBr 6 through dilute tin alloying

    Chemical Science · 2019-01-01

    Kurt P. Lindquist, Stephanie A. Mack, Adam H. Slavney, Linn Leppert, Aryeh Gold‐Parker, Jonathan F. Stebbins, Alberto Salleo, Michael F. Toney, Jeffrey B. Neaton, Hemamala I. Karunadasa

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  10. Manipulation of Bi 3+ /In 3+ Transmutation and Mn 2+ ‐Doping Effect on the Structure and Optical Properties of Double Perovskite Cs 2 NaBi 1‐ x In x Cl 6

    Advanced Optical Materials · 2019-02-10

    Jun Zhou, Ximing Rong, Peng Zhang, Мaxim S. Моlokeev, Peijia Wei, Quanlin Liu, Xiuwen Zhang, Zhiguo Xia

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  11. Composition Stoichiometry of Cs2AgBiBr6 Films for Highly Efficient Lead-Free Perovskite Solar Cells

    Nano Letters · 2019-02-25

    Femi O. Igbari, Rui Wang, Zhao‐Kui Wang, Xing‐Juan Ma, Qiang Wang, Kai‐Li Wang, Yue Zhang, Liang‐Sheng Liao, Yang Yang

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  12. Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide

    Chemistry of Materials · 2019-03-19

    Arun Mannodi‐Kanakkithodi, Ji‐Sang Park, Nari Jeon, Duyen H. Cao, David J. Gosztola, Alex B. F. Martinson, Maria K. Y. Chan

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  13. Defect Physics of Pseudo-cubic Mixed Halide Lead Perovskites from First Principles

    arXiv (Cornell University) · 2019-08-15

    Arun Mannodi‐Kanakkithodi, Ji‐Sang Park, Alex B. F. Martinson, Maria K. Y. Chan

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  14. Material Design and Optoelectronic Properties of Three-Dimensional Quadruple Perovskite Halides

    The Journal of Physical Chemistry Letters · 2019-08-23

    Yang‐Peng Lin, Sanlue Hu, Bing Xia, Kaiqing Fan, Liao‐Kuo Gong, Jin-Tao Kong, Xiao‐Ying Huang, Zewen Xiao, Ke‐Zhao Du

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  15. Doping and ion substitution in colloidal metal halide perovskite nanocrystals

    Chemical Society Reviews · 2020-01-01

    Cheng‐Hsin Lu, Gill M. Biesold, Yijiang Liu, Zhitao Kang, Zhiqun Lin

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  16. Hybrid Halide Perovskites: Fundamental Theory and Materials Design

    Springer eBooks · 2020-01-01

    Marina Rucsandra Filip, George Volonakis, Feliciano Giustino

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  17. Recent Advancements in Crystalline Pb-Free Halide Double Perovskites

    Crystals · 2020-01-23

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  18. Stable Mn-Doped CsPbCl3 Nanocrystals inside Mesoporous Alumina Films for Display and Catalytic Applications

    ACS Applied Nano Materials · 2020-02-25

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  19. Theoretical Design for the Non-Toxic and Earth-Abundant Perovskite Solar Cell Absorber Materials

    Frontiers in Materials · 2020-06-16

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  20. Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

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  21. Challenges, recent advances and improvements for enhancing the efficiencies of ABX3-based PeLEDs (perovskites light emitting diodes): A review

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  22. Halide Mixing and Phase Segregation in Cs2AgBiX6 (X = Cl, Br, and I) Double Perovskites from Cesium-133 Solid-State NMR and Optical Spectroscopy

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  23. Discrete composition control of two-dimensional morphologic all-inorganic metal halide perovskite nanocrystals

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  24. Development of structure and tuning ability of the luminescence of lead-free halide perovskite nanocrystals (NCs)

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  25. Gemischte Gruppe‐14‐15‐Metallate als Modellverbindungen für dotierte Bleihalogenidperowskite

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  26. Mixed Group 14–15 Metalates as Model Compounds for Doped Lead Halide Perovskites

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  27. Reliability of 3D Cs 2 M + M 3+ X 6 type absorbers for perovskite solar cells: assessing the figures of merit

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  28. Synthesis, crystal chemistry, and optical properties of two methylammonium silver halides: CH 3 NH 3 AgBr 2 and CH 3 NH 3 Ag 2 I 3

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  29. Optical Anisotropy and Phase Transitions in Lead Halide Perovskites

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  30. Electronic and Optical Properties of C4N2H14-Based Lead-Less Halide Perovskites Investigated by First Principles

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  31. Investigations of modulation effect of co-metal ions on the optical properties of the hybrid double perovskites (MA) 2 AgBi 1− x Sb x Br 6

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  32. Multi-Dopant Engineering in Perovskite Cs2SnCl6: White Light Emitter and Spatially Luminescent Heterostructure

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  33. Crystalline Intermarriage of Hybrid Organic–Inorganic Halide Perovskite and Epoxide: Enhanced Stability and Modified Optical Properties

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  34. Electronic Doping Strategy in Perovskite Solar Cells

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  35. Fabrication Strategies and Optoelectronic Applications of Perovskite Heterostructures

    Advanced Optical Materials · 2021-12-28

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  36. Impact of Bi doping on nonradiative carrier recombination in CsPbI 3

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  37. Wide-Bandgap Perovskite Quantum Dots in Perovskite Matrix for Sky-Blue Light-Emitting Diodes

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  38. Characterization of interfaces: Lessons from the past for the future of perovskite solar cells

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  39. Fast HCl-free Synthesis of Lead-free Rb2ZrCl6:xSb3+ Perovskites

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  40. Factors influencing self-trapped exciton emission of low-dimensional metal halides

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  41. Studies on the Light-Induced Phase Transition of CsPbBr3 Metal Halide Perovskite Materials

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  42. Resolving the Perovskite Degradation Mechanism by Machine Learning Potential: The Case of CsPbI3

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  43. Multi-Mode Photoluminescence Regulation in a Zero-Dimensional Organic–Inorganic Hybrid Metal Halide Perovskite─[(CH3)4N]2SnCl6

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  44. First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)

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  45. Sustainable A2BⅠBⅢX6 based lead free perovskite solar cells: The challenges and research roadmap for power conversion efficiency improvement

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  46. A DFT study of physical properties of the double halide perovskite Cs 2 AgBiCl 6 under strain effects

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  47. The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV3Sb5 Kagome Compound: Ab initio Approach

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  48. Multiple B-site doping suppresses ion migration in halide perovskites

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  49. Octahedral Factor Regulation Engineering To Achieve High-Entropy Metal Halide Perovskite Alloys Incorporating Cl–, Br–, and I– at the X Site

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