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RESEARCH PAPER · Chemistry of Materials · 2016

Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities

Dongwen Yang, Jian Lv, Xingang Zhao, Qiaoling Xu, Yuhao Fu, Yiqiang Zhan, Alex Zunger, Lijun Zhang

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Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic FunctionalitiesOriginalComposition design, optical gap and stability investigations of lead-free halide double perovskite Cs 2 AgInCl 6464Designing indirect–direct bandgap transitions in double perovskites387Effects of organic cations on the defect physics of tin halide perovskites292Cu–In Halide Perovskite Solar Absorbers427Perovskite Solar Cells: From the Atomic Level to Film Quality and Device Performance545Perowskit‐Solarzellen: atomare Ebene, Schichtqualität und Leistungsfähigkeit der Zellen48The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation55Recent theoretical progress in the development of perovskite photovoltaic materials86Imaging Energy Harvesting and Storage Systems at the Nanoscale48Rod-shaped thiocyanate-induced abnormal band gap broadening in SCN− doped CsPbBr3 perovskite nanocrystals57Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications133Direct tuning of the band gap via electronically-active organic cations and large piezoelectric response in one-dimensional hybrid halides from first-principles20Progress in Pb-free and less-Pb organic-inorganic hybrid perovskite solar cells7Stable mixed group II (Ca, Sr) and XIV (Ge, Sn) lead-free perovskite solar cells74Predicted Lead-Free Perovskites for Solar Cells151What Makes a Good Solar Cell?305Perovskite Solar Absorbers: Materials by Design118Carrier Interfacial Engineering by Bismuth Modification for Efficient and Thermoresistant Perovskite Solar Cells78Inverse design in search of materials with target functionalities513Two-Dimensional Halide Perovskites for Emerging New- Generation Photodetectors5Two-dimensional Materials for Photodetector17Perovskite solar cells: must lead be replaced – and can it be done?217Low‐Temperature Absorption, Photoluminescence, and Lifetime of CsPbX 3 (X = Cl, Br, I) Nanocrystals280Spectroscopic Limited Practical Efficiency (SLPE) model for organometal halide perovskites solar cells evaluation13Crystal Structure Prediction via Deep Learning355Thermodynamics and the Intrinsic Stability of Lead Halide Perovskites CH3NH3PbX3199Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors51Rational design of new phases of tin monosulfide by first-principles structure searches18Roles of SnX2 (X = F, Cl, Br) Additives in Tin-Based Halide Perovskites toward Highly Efficient and Stable Lead-Free Perovskite Solar Cells175Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites91Quest for New Thermoelectric Materials2Computational Design of Optoelectronic Semiconductor Materials2Robust Tin‐Based Perovskite Solar Cells with Hybrid Organic Cations to Attain Efficiency Approaching 10%512Preparation and characterization of poly (3-hexylthiophene) / carbon nanotubes hybrid material via in-situ click chemistry13Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells19A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halides via first-principles calculations6All-inorganic lead-free perovskites for optoelectronic applications211Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations48High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics103Novel approaches and scalability prospects of copper based hole transporting materials for planar perovskite solar cells77Tuning the band gap of hybrid lead free defect perovskite nano crystals for solar cell applications25Review of lead-free halide perovskites as light-absorbers for photovoltaic applications: From materials to solar cells194First-Principles Modeling of Lead-Free Perovskites for Photovoltaic Applications26Progress of Lead‐Free Halide Double Perovskites558Strain engineering in perovskite solar cells and its impacts on carrier dynamics1042From DFT to machine learning: recent approaches to materials science–a review848Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites74Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems22Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study51Design of Mixed‐Cation Tri‐Layered Pb‐Free Halide Perovskites for Optoelectronic Applications27First-principles insights of electronic and optical properties of Zn-doped CH3NH3PbI3 for photovoltaic applications8Thermodynamic Stability and Structural Insights for CH3NH3Pb1−xSixI3, CH3NH3Pb1−xGexI3, and CH3NH3Pb1−xSnxI3 Hybrid Perovskite Alloys: A Statistical Approach from First Principles Calculations22Spontaneous low-temperature crystallization of α-FAPbI3 for highly efficient perovskite solar cells85Electronic Structure and Optical Properties of Gallium-Doped Hybrid Organic–Inorganic Lead Perovskites from First-Principles Calculations and Spectroscopic Limited Maximum Efficiencies18First-principles study of structural stability, electronic and optical properties of GA-doped MAPbI312Lead‐Free Double Perovskites for Perovskite Solar Cells290Bandgap tuning and compositional exchange for lead halide perovskite materials27Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites25Unveiling the guest effect of N-butylammonium iodide towards efficient and stable 2D-3D perovskite solar cells through sequential deposition process44Theoretical study of structural stability, electronic and optical properties of MA1−x Cs x PbI3 for photovoltaic applications7The Low-Dimensional Three-Dimensional Tin Halide Perovskite: Film Characterization and Device Performance55Exploring electronic and optical properties of Ge-based perovskites under strain: Insights from the first-principles calculations17DFT screening of metallic single-replacements for lead-free perovskites with intrinsic photovoltaic functionalities9Future Challenges of the Perovskite Materials6Halide perovskite materials as light harvesters for solar energy conversion52Progress and Perspective of Tin Perovskite Solar Cells5Understanding size dependence of phase stability and band gap in CsPbI3 perovskite nanocrystals92Surface-termination-dependent stability and band alignment in CsPbX 3 (X = I, Br, Cl) perovskites: A first-principle study5Effect of rubidium incorporation on the structural, electronic and properties of MAPbI32Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study25Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization31Computational functionality‐driven design of semiconductors for optoelectronic applications58Recent advances in hybrid organic-inorganic materials with spatial architecture for state-of-the-art applications264Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network164Stacking Effects on Electron–Phonon Coupling in Layered Hybrid Perovskites via Microstrain Manipulation89Polymorphous nature of cubic halide perovskites203Structural, electronic, optical and mechanical properties of Zn-doped MAPbI3 perovskites and absorber layer efficiencies: An ab-initio investigation30Halogen Substitution in Zero‐Dimensional Mixed Metal Halides toward Photoluminescence Modulation and Enhanced Quantum Yield50High‐throughput computational materials screening and discovery of optoelectronic semiconductors100Development of tin-based perovskite materials for solar cell applications: A minireview24Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering11Current trends in strategies to improve photocatalytic performance of perovskites materials for solar to hydrogen production130High‐throughput computational design of halide perovskites and beyond for optoelectronics26Improving the Stability and Optoelectronic Properties of All Inorganic Less‐Pb Perovskites by B‐Site Doping for High‐Performance Inorganic Perovskite Solar Cells36Stability, electronic, and optical properties of lead-free halide double perovskites (CH3NH3)2InBiX6 ( X = halogen)10Compositional Engineering Study of Lead-Free Hybrid Perovskites for Solar Cell Applications81Screening of perovskite materials for solar cell applications by first-principles calculations45Limiting factors and improving solutions of P-I-N type tin-lead perovskite solar cells performance2Recent progress of zero-dimensional luminescent metal halides873Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations30Lead-free halide double perovskites: Toward stable and sustainable optoelectronic devices150Stable and high efficiency mixed-cation lead-based halide perovskite: A theoretical study5Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory13Additive Engineering toward High‐Performance Tin Perovskite Solar Cells58Synthetic approaches for thin-film halide double perovskites38Phase transition pathway of hybrid halide perovskites under compression: Insights from first-principles calculations16Efficient Direct Band Gap Photovoltaic Material Predicted Via Doping Double Perovskites Cs2AgBiX6 (X = Cl, Br)63JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics85Review on engineering two-dimensional nanomaterials for promoting efficiency and stability of perovskite solar cells26A DFT study of the stability and optoelectronic properties of all-inorganic lead-free halide perovskites46Challenges and strategies of all-inorganic lead-free halide perovskite solar cells33Inverse Design of Nanoparticles Using Multi‐Target Machine Learning41A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA 2 B(SCN) 2 I 2 perovskites4New two-dimensional Ge–Sb–Te semiconductors with high photovoltaic performance for solar energy conversion7Optimization-Free Inverse Design of High-Dimensional Nanoparticle Electrocatalysts Using Multi-target Machine Learning5Small practical cluster models for perovskites based on the similarity criterion of central location environment and their applications11Visual Insights from the Latent Space of Generative Models for Molecular Design0A GGA + vdW study on electronic properties and optoelectronic functionality of Cd-doped tetragonal CH3NH3PbI3 for photovoltaics3Robust Design of High-Performance Optoelectronic Chalcogenide Crystals from High-Throughput Computation60Evaluation of performance of machine learning methods in mining structure–property data of halide perovskite materials21The Electronic Structure of Cs2AgBiBr6 at Room Temperature24Colorimetric paper test strips based on cesium lead bromide perovskite nanocrystals for rapid detection of ciprofloxacin hydrochloride3Systematic Characterization on Optical and Phonon Properties of Cs[PbxSn1–x]I3 Alloyed Perovskites via First-Principles Modeling6Safety-by-design using forward and inverse multi-target machine learning16Inorganic Crystal Structure Prototype Database Based on Unsupervised Learning of Local Atomic Environments11Two-dimensional Ruddlesden-Popper halide perovskite solar absorbers with short-chain interlayer spacers12Perovskite superlattices with efficient carrier dynamics160Design of Organic–Inorganic Hybrid Heterostructured Semiconductors via High-Throughput Materials Screening for Optoelectronic Applications56Thermally Regulated Energy Loss in Dion–Jacobson Perovskite Solar Cells7Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional27High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors42Optoelectronic functionality and photovoltaic performance of Sr-doped tetragonal CH3NH3PbI3: A first-principles study2High-throughput screening of hybrid quaternary halide perovskites for optoelectronics13Stabilizing tetramethylammonium lead iodide perovskite and exploring its electronic and optical absorption for solar cell absorber application4Lattice softness regulates recombination and lifetime of carrier in Germanium doped CsPbI2Br perovskite: First principles DFT and NAMD simulations6Optoelectronic and thermoelectric properties of X2ZnGeS4 (X = Ba, Mg, Sr) using DFT and Boltzmann theory4Degradation of congo red dye by thermally stable lead-free cesium titanium bromide (CsTiBr3) perovskite nanorods2Tin‐Based Eco‐Friendly Perovskites for Sustainable Future16Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations7Progress in tin-germanium perovskite solar cells: A review30High-throughput computational materials screening of transition metal peroxides0The semiconductive antimony and bismuth halide organic-inorganic perovskite compounds with the reversible phase transition6SCAPS-1D Modeling of Hydrogenated Lead-Free Cs2AgBiBr6 Double Perovskite Solar Cells with a Remarkable Efficiency of 26.3%71First-principles investigation of photovoltaic material based on lanthanide metals5Photovoltaic properties of novel quaternary chalcogenides based on high-throughput screening and first-principles calculations0Light-Harvesting Lead-Free Mixed Cation Hybrid Halide Perovskites: A Density Functional Theory-Based Computational Screening Study5Utilizing Density Functional Theory and SCAPS Simulations for Modeling High‐Performance MASnI3‐Based Perovskite Solar Cells21Revealing the Structure–Luminescence Relationship in Robust Sn(IV)-Based Metal Halides by Sb3+ Doping20Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies33Optical characteristics and precipitation behavior of organic halide perovskites with component regulation5New organic cationic three-dimensional organic-inorganic halide perovskite with enhanced stability and tunable electronic properties4Discovering novel lead-free mixed cation hybrid halide perovskites via machine learning6Evaluation of Toxicity of Lead in Perovskite Solar Cells: Current Status and Future Challenges1Insights into the pressure-engineered structure–property relationship of organic–inorganic hybrid perovskites through high-throughput first-principles calculations1Multiscale analysis of Rb 2 NaInI 6 : from electronic structure to device performance for next-generation perovskite solar cells6Recent advances in tin halide perovskite solar cells: a critical review38MAPbX 3 Perovskite Single Crystals for Advanced Optoelectronic Applications: Progress, Challenges, and Perspective34Design and optimization of emerging quaternary Cu-Ag-Bi-I-based solar cells with SCAPS-1D to address energy level mismatches4What to Make and How to Make It: Combining Machine Learning and Statistical Learning to Design New Materials2Exclusive optimization of Cs2AgBi0.75Sb0.25Br6-based solar cells using dual ETL with better photo transmission30

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