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RESEARCH PAPER · Journal of the American Chemical Society · 2022

Design of Organic–Inorganic Hybrid Heterostructured Semiconductors via High-Throughput Materials Screening for Optoelectronic Applications

Yawen Li, Jingxiu Yang, Ruoting Zhao, Yilin Zhang, Xinjiang Wang, Xin Hai He, Yuhao Fu, Lijun Zhang

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Design of Organic–Inorganic Hybrid Heterostructured Semiconductors via High-Throughput Materials Screening for Optoelectronic ApplicationsOriginalTheoretical design of optoelectronic semiconductors2Solvothermal Synthesis of Bismuth-Based Halide Perovskite Nanostructures for Photocatalytic Degradation of Organic Pollutants under LED Light Irradiation32Bulk Perovskite Crystal Properties Determined by Heterogeneous Nucleation and Growth49Understanding systematic growth mechanism of porous Zn1-xCdxSe/TiO2 nanorod heterojunction from ZnSe(en)0.5/TiO2 photoanodes for bias-free solar hydrogen evolution16Design Rules for Two‐Dimensional Organic Semiconductor‐Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures**11Design Rules for Two‐Dimensional Organic Semiconductor‐Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures**0Degradation Kinetics of Organic–Inorganic Hybrid Materials from Micro‐Raman Spectroscopy and Density‐Functional Theory: The Case of β‐ZnTe(en)0.56Automatic Screen‐out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis25Prediction model of type and band gap for photocatalytic g-GaN-based van der Waals heterojunction of density functional theory and machine learning techniques31Emerging Two-Dimensional Organic Semiconductor-Incorporated Perovskites─A Fascinating Family of Hybrid Electronic Materials101Applications and potentials of machine learning in optoelectronic materials research: An overview and perspectives10Design and Construction of an Optical Communication System: Utilizing High‐Performance Organic–Inorganic Hybrid Perovskite‐Based Photodetectors15Prediction of Organic–Inorganic Hybrid Perovskite Band Gap by Multiple Machine Learning Algorithms26Designing semiconductor materials and devices in the post-Moore era by tackling computational challenges with data-driven strategies33Doping strategies for β-Ga2O3 based on high-throughput first-principles calculations5Phase transition arising from order-disorder motion in stable layered two-dimensional perovskite4Two-dimensional arsenene/HfNBr van der Waals heterojunction as water splitting photocatalyst: First-principles predictions8Data-Driven Combinatorial Design of Highly Energetic Materials34Construction and application of materials database under data-driven research paradigm3Lead‐Sulfide‐Based Hybrid Inorganic‐Organic Superlattice Particles for Prominent Nonlinear Optical Absorption2Exploring Innovations, Sustainability and Future Opportunities in Semiconductor Technologies13Ionothermal synthesis of a hybrid cuprous(I) iodide scintillator with efficient cyan emission and high antiwater stability23N⋯Br halogen bond enhanced visible-light degradation of decabromodiphenyl ether on organic amine intercalated zinc sulfide2Strategic Integration of Machine Learning in the Design of Excellent Hybrid Perovskite Solar Cells15Microelectronic properties of VOPcPhO–${\hbox {TiO}}_{2}$ organic/inorganic hybrid nanocomposite-based Schottky barrier diode1Paradoxes of heterostructured materials8Machine learning-enabled optoelectronic material discovery: a comprehensive review31Structural and optoelectronic characteristics of nickel phthalocyanine with indium selenide deposited on ITO for organic/inorganic heterojunction0Machine learning and SCAPS-1D based prediction and validation of RbGeBr 3 perovskite solar cell36Machine learning-driven design and optimization of electronic packaging: applications and future developments12Machine Learning‐Driven Perovskite Research from Experimental Exploration to Industrial Development6The Role of the Metal-Ion Charge in Mineral Interface Doping3Multifaceted experimental and DFT analysis of nanostructured (E)-2-Cyano-N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-(4-chlorophenylhydrazono) acetamide thin films for photodiode applications3PU-learning-guided discovery of synthesizable multiferroic nitride perovskites with altermagnetic order4Organic–inorganic heterostructure empowers infected wound healing1Coordination nanoarchitectonics with synergistic X-ray photonics: coupled photochromism and luminescence modulation for intelligent radiation-responsive materials6Interpretable Artificial Neural Networks for Band Gap Prediction in 2D Hybrid Organic–Inorganic Perovskites0Amine−functionalized 2D/2D inorganic–organic hybrids with enhanced photocatalytic hydrogen evolution performance under visible light0Regulation of phase distribution via A-site cation reactivity for efficient Dion-Jacobson 2D perovskite solar cells1Intrinsic Cool White-to-Deep Blue Emission in a Mechanically Tunable Zero-Dimensional Zirconium Halide Phosphor1Incorporation of One‐Dimensional Copper Idione (1D CuI) Chains Within Bimetallic Coordination Frameworks for No 2 Sensing1Structural Tuning via Chain Length for Emergent Second Harmonic Generation in Hybrid Metal Halides1Computational Screening of Bonding-Controlled Electronic Structures in One-Dimensional Cu/Ag-Based Hybrid Semiconductors1Interface Modeling of Perovskite/Polymer Heterostructures for Enhanced Charge-Transfer Efficiency in Hybrid Photovoltaic Materials0ABC2-type short-wave infrared photodetector materials discovered via high-throughput screening and machine learning0Motif-to-spectrum learning enables interpretable discovery and inverse design of optical absorbers0Flatband λ-Ti 3 O 5 Nanoparticles Unlocking Near-Unity Solar Absorptivity for Ultrarobust Photothermal Antibiofouling2Theoretical prediction of semiconductors by data driven light-element substitution in topological materials0Arc‐plated Graphene Enables Perovskite Surface Passivation for Durable and Efficient Solar Cells0Octahedral-motif-guided design of optoelectronic semiconductors via interpretable machine learning0Cascaded Förster Energy Transfer in ZnO QDs/F8BT/TIPS-P Hybrid Heterojunction for Broadband Photodetection0Space-constrained treatment: Origami-inspired foldable photocatalytic reactors in wastewater treatment0Modified Single Amino Acid‐Based Semiconductor: A Minimalistic Approach0Progress in the interdisciplinary field of artificial intelligence and chemistry0Synthesis, optical properties, and DFT study of a novel butenylthio quinazolin-4-one0Harnessing electronic-steric synergy for broad-spectrum white-light tunability and enhanced thermal stability in four zinc iodide hybrids0

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