Machine learning for halide perovskite materials

Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design

(2020) Jon-Paul Sun et al.   CHEMISTRY OF MATERIALS

Correlating the Composition-Dependent Structural and Electronic Dynamics of Inorganic Mixed Halide Perovskites

(2020) Jack Yang et al.   CHEMISTRY OF MATERIALS

Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization

(2020) Yuheng Li et al.   JOURNAL OF CHEMICAL PHYSICS

Excitons in Metal‐Halide Perovskites

(2020) Michal Baranowski et al.   Advanced Energy Materials

A Critical Review of Machine Learning of Energy Materials

(2020) Chi Chen et al.   Advanced Energy Materials

Assessment of Reproducibility, Hysteresis, and Stability Relations in Perovskite Solar Cells Using Machine Learning

(2020) Çağla Odabaşı et al.   Energy Technology

Exploring the Factors Affecting the Mechanical Properties of 2D Hybrid Organic–Inorganic Perovskites

(2020) Qing Tu et al.   ACS Applied Materials & Interfaces

Machine Learning Accelerated Recovery of the Cubic Structure in Mixed-Cation Perovskite Thin Films

(2020) Adnan Ali et al.   CHEMISTRY OF MATERIALS

Machine Learning for Materials Scientists: An introductory guide towards best practices

(2020) Anthony Yu-Tung Wang et al.   CHEMISTRY OF MATERIALS

Screening stable and metastable ABO3 perovskites using machine learning and the materials project

(2020) Haiying Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: A review

(2020) Alicia Bayon et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Towards synthetic neural networks: can artificial electrochemical neurons be coupled with artificial memristive synapses?

(2020) Ewelina Wlaźlak et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Polarons in Halide Perovskites: A Perspective

(2020) Dibyajyoti Ghosh et al.   Journal of Physical Chemistry Letters

Coupling halide perovskites with different materials: From doping to nanocomposites, beyond photovoltaics

(2020) Marcello Righetto et al.   PROGRESS IN MATERIALS SCIENCE

An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts

(2020) Zheng Li et al.   ACS Catalysis

Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

(2020) Guoqing Zhou et al.   ACS Energy Letters

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

(2020) Wissam A. Saidi et al.   npj Computational Materials

Impact of Moisture on Mobility in Methylammonium Lead Iodide and Formamidinium Lead Iodide

(2020) Min Ji Hong et al.   Journal of Physical Chemistry Letters

Solar Materials Find Their Band Gap

(2020) Brandon R. Sutherland   Joule

Dye-sensitized halide perovskite: A case study on calcein dye

(2020) Yuxiao Chen et al.   DYES AND PIGMENTS

How machine learning can help select capping layers to suppress perovskite degradation

(2020) Noor Titan Putri Hartono et al.   Nature Communications

Machine Learning for Understanding Compatibility of Organic–Inorganic Hybrid Perovskites with Post-Treatment Amines

(2019) Yongze Yu et al.   ACS Energy Letters

Emerging Memory Devices for Neuromorphic Computing

(2019) Navnidhi K. Upadhyay et al.   Advanced Materials Technologies

Identifying Pb-free perovskites for solar cells by machine learning

(2019) Jino Im et al.   npj Computational Materials

New tolerance factor to predict the stability of perovskite oxides and halides

(2019) Christopher J. Bartel et al.   Science Advances

Perovskite Cluster-Contained Solution for Scalable D-bar Coating Toward High Throughput Perovskite Solar Cells

(2019) Dong-Nyuk Jeong et al.   ACS Energy Letters

Using a Neural Network to Improve the Optical Absorption in Halide Perovskite Layers Containing Core-Shells Silver Nanoparticles

(2019) Michael Nelson et al.   Nanomaterials

Prospects for low-toxicity lead-free perovskite solar cells

(2019) Weijun Ke et al.   Nature Communications

Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts

(2019) Qiang Fu et al.   PHYSICAL REVIEW LETTERS

Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide

(2019) Arun Mannodi-Kanakkithodi et al.   CHEMISTRY OF MATERIALS

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

(2019) Ryan Jacobs et al.   ADVANCED FUNCTIONAL MATERIALS

Machine Learning-Directed Navigation of Synthetic Design Space: A Statistical Learning Approach to Controlling the Synthesis of Perovskite Halide Nanoplatelets in the Quantum-Confined Regime

(2019) Erick J. Braham et al.   CHEMISTRY OF MATERIALS

Polyelemental, Multicomponent Perovskite Semiconductor Libraries through Combinatorial Screening

(2019) Michael Saliba   Advanced Energy Materials

Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

(2019) Kamal Choudhary et al.   CHEMISTRY OF MATERIALS

Learn and Match Molecular Cations for Perovskites

(2019) Heesoo Park et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unsupervised word embeddings capture latent knowledge from materials science literature

(2019) Vahe Tshitoyan et al.   NATURE

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

(2019) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW LETTERS

Quantitative imaging of anion exchange kinetics in halide perovskites

(2019) Ye Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Data mining new energy materials from structure databases

(2019) Lei Zhang et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives‐Based Ternary Organic Solar Cells at Ternary Blend Design

(2019) Min‐Husan Lee   Advanced Energy Materials

Fast and Accurate Artificial Neural Network Potential Model for MAPbI3 Perovskite Materials

(2019) Hsin-An Chen et al.   ACS Omega

Machine Learning Accelerates Discovery of Optimal Colloidal Quantum Dot Synthesis

(2019) Oleksandr Voznyy et al.   ACS Nano

Design of low bandgap tin–lead halide perovskite solar cells to achieve thermal, atmospheric and operational stability

(2019) Rohit Prasanna et al.   Nature Energy

Exploiting Ionic Radii for Rational Design of Halide Perovskites

(2019) Runhai Ouyang   CHEMISTRY OF MATERIALS

Cuboctahedral stability in Titanium halide perovskites via machine learning

(2019) Hisham A. Maddah et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine Learning in Nanoscience: Big Data at Small Scales

(2019) Keith A. Brown et al.   NANO LETTERS

Machine learning analysis on stability of perovskite solar cells

(2019) Çağla Odabaşı et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Density Functional Theory - Machine Learning Approach to Analyze the Bandgap of Elemental Halide Perovskites and Ruddlesden-Popper Phases

(2018) Omar Allam et al.   CHEMPHYSCHEM

Predicting the thermodynamic stability of perovskite oxides using machine learning models

(2018) Wei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Solvent-modulated reaction between mesoporous PbI 2 film and CH 3 NH 3 I for enhancement of photovoltaic performances of perovskite solar cells

(2018) Zai-wen Kwang et al.   ELECTROCHIMICA ACTA

Predicting the stability of ternary intermetallics with density functional theory and machine learning

(2018) Jonathan Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Fully textured monolithic perovskite/silicon tandem solar cells with 25.2% power conversion efficiency

(2018) Florent Sahli et al.   NATURE MATERIALS

The geometric blueprint of perovskites

(2018) Marina R. Filip et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

(2018) Prasanna V. Balachandran et al.   Nature Communications

A review on morphology engineering for highly efficient and stable hybrid perovskite solar cells

(2018) Yang Li et al.   Journal of Materials Chemistry A

Emerging perovskite materials for high density data storage and artificial synapses

(2018) Yan Wang et al.   Journal of Materials Chemistry C

Searching for Hidden Perovskite Materials for Photovoltaic Systems by Combining Data Science and First Principle Calculations

(2018) Keisuke Takahashi et al.   ACS Photonics

Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications

(2018) Ming-Gang Ju et al.   ACS Energy Letters

Electrochemical Lithium Doping Induced Property Changes In Halide Perovskite CsPbBr3 Crystal

(2018) Qinglong Jiang et al.   ACS Energy Letters

Numerical Analysis to Determine Reliable One-Diode Model Parameters for Perovskite Solar Cells

(2018) Esteban Velilla et al.   Energies

State-of-charge estimation of Li-ion batteries using deep neural networks: A machine learning approach

(2018) Ephrem Chemali et al.   JOURNAL OF POWER SOURCES

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Enhancing the Photocatalytic Hydrogen Evolution Activity of Mixed-halide Perovskite CH3NH3PbBr3-xIx Achieved by Bandgap Funneling of Charge Carriers

(2018) Yaqiang Wu et al.   ACS Catalysis

Efficient search of compositional space for hybrid organic–inorganic perovskites via Bayesian optimization

(2018) Henry C. Herbol et al.   npj Computational Materials

Mixed Dimensional 2D/3D Hybrid Perovskite Absorbers: The Future of Perovskite Solar Cells?

(2018) Anurag Krishna et al.   ADVANCED FUNCTIONAL MATERIALS

Ionotronic Halide Perovskite Drift-Diffusive Synapses for Low-Power Neuromorphic Computation

(2018) Rohit Abraham John et al.   ADVANCED MATERIALS

Rationalizing Perovskite Data for Machine Learning and Materials Design

(2018) Qichen Xu et al.   Journal of Physical Chemistry Letters

Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures

(2018) Anurag Jha et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Highly stable and efficient all-inorganic lead-free perovskite solar cells with native-oxide passivation

(2018) Min Chen et al.   Nature Communications

Understanding the Role of Lithium Doping in Reducing Nonradiative Loss in Lead Halide Perovskites

(2018) Zhishan Fang et al.   Advanced Science

Performance analysis of perovskite solar cells in 2013–2018 using machine-learning tools

(2018) Çağla Odabaşı et al.   Nano Energy

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)

(2017) Ruo Xi Yang et al.   Journal of Physical Chemistry Letters

Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap

(2017) George Volonakis et al.   Journal of Physical Chemistry Letters

Intrinsic Instability of Cs2In(I)M(III)X6 (M = Bi, Sb; X = Halogen) Double Perovskites: A Combined Density Functional Theory and Experimental Study

(2017) Zewen Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic Stability Trend of Cubic Perovskites

(2017) Qingde Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Retrieving the Quantitative Chemical Information at Nanoscale from Scanning Electron Microscope Energy Dispersive X-ray Measurements by Machine Learning

(2017) B. R. Jany et al.   NANO LETTERS

Use machine learning to find energy materials 

(2017) Phil De Luna et al.   NATURE

One-Year stable perovskite solar cells by 2D/3D interface engineering

(2017) G. Grancini et al.   Nature Communications

Additive engineering for highly efficient organic–inorganic halide perovskite solar cells: recent advances and perspectives

(2017) Taotao Li et al.   Journal of Materials Chemistry A

Mixed cation hybrid lead halide perovskites with enhanced performance and stability

(2017) Feng Xu et al.   Journal of Materials Chemistry A

A hybrid organic-inorganic perovskite dataset

(2017) Chiho Kim et al.   Scientific Data

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

(2017) Sudip Chakraborty et al.   ACS Energy Letters

Machine learning in materials informatics: recent applications and prospects

(2017) Rampi Ramprasad et al.   npj Computational Materials

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Organometal Halide Perovskite Artificial Synapses

(2016) Wentao Xu et al.   ADVANCED MATERIALS

From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown

(2016) Chiho Kim et al.   CHEMISTRY OF MATERIALS

Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites

(2016) Fedwa El-Mellouhi et al.   ChemSusChem

New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

(2016) Anubhav Jain et al.   JOURNAL OF MATERIALS RESEARCH

Synthesis of Cesium Lead Halide Perovskite Nanocrystals in a Droplet-Based Microfluidic Platform: Fast Parametric Space Mapping

(2016) Ioannis Lignos et al.   NANO LETTERS

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

(2016) W. Travis et al.   Chemical Science

Metal-encapsulated organolead halide perovskite photocathode for solar-driven hydrogen evolution in water

(2016) Micaela Crespo-Quesada et al.   Nature Communications

Enhancing stability and efficiency of perovskite solar cells with crosslinkable silane-functionalized and doped fullerene

(2016) Yang Bai et al.   Nature Communications

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Metal halide perovskites for energy applications

(2016) Wei Zhang et al.   Nature Energy

Functionalization of perovskite thin films with moisture-tolerant molecules

(2016) Shuang Yang et al.   Nature Energy

Efficient luminescent solar cells based on tailored mixed-cation perovskites

(2016) D. Bi et al.   Science Advances

Finding New Perovskite Halides via Machine Learning

(2016) Ghanshyam Pilania et al.   Frontiers in Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Prediction of Stable Nitride Perovskites

(2015) Rafael Sarmiento-Pérez et al.   CHEMISTRY OF MATERIALS

Water Infiltration in Methylammonium Lead Iodide Perovskite: Fast and Inconspicuous

(2015) Christian Müller et al.   CHEMISTRY OF MATERIALS

Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces

(2015) Nathan Z. Koocher et al.   Journal of Physical Chemistry Letters

Electric vehicle state of charge estimation: Nonlinear correlation and fuzzy support vector machine

(2015) Hanmin Sheng et al.   JOURNAL OF POWER SOURCES

Compositional engineering of perovskite materials for high-performance solar cells

(2015) Nam Joong Jeon et al.   NATURE

Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites

(2015) Christopher H. Hendon et al.   Journal of Materials Chemistry A

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Solution Chemistry Engineering toward High-Efficiency Perovskite Solar Cells

(2014) Yixin Zhao et al.   Journal of Physical Chemistry Letters

Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells

(2014) Nam Joong Jeon et al.   NATURE MATERIALS

Efficient methylammonium lead iodide perovskite solar cells with active layers from 300 to 900 nm

(2014) C. Momblona et al.   APL Materials

Analog Neuromorphic Module Based on Carbon Nanotube Synapses

(2013) Alex Ming Shen et al.   ACS Nano

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Health diagnosis and remaining useful life prognostics of lithium-ion batteries using data-driven methods

(2012) Adnan Nuhic et al.   JOURNAL OF POWER SOURCES

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Learning Abilities Achieved by a Single Solid-State Atomic Switch

(2010) Tsuyoshi Hasegawa et al.   ADVANCED MATERIALS

Lattice constant prediction of cubic and monoclinic perovskites using neural networks and support vector regression

(2010) Abdul Majid et al.   COMPUTATIONAL MATERIALS SCIENCE

Formability ofABX3(X= F, Cl, Br, I) halide perovskites

(2008) Chonghea Li et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE