Challenges, Opportunities, and Prospects in Metal Halide Perovskites from Theoretical and Machine Learning Perspectives

Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning

(2022) Zhi Li et al.   CHEMISTRY OF MATERIALS

High-resolution transmission electron microscopy of beam-sensitive halide perovskites

(2022) Biao Yuan et al.   Chem

Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data

(2022) Vladimir Starostin et al.   npj Computational Materials

Perovskite synthesizability using graph neural networks

(2022) Geun Ho Gu et al.   npj Computational Materials

Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning

(2022) Richa Ramesh Naik et al.   npj Computational Materials

Al‐Doping Driven Suppression of Capacity and Voltage Fadings in 4d‐Element Containing Li‐Ion‐Battery Cathode Materials: Machine Learning and Density Functional Theory

(2022) Miran Ha et al.   Advanced Energy Materials

Perovskite- and Dye-Sensitized Solar-Cell Device Databases Auto-generated Using ChemDataExtractor

(2022) Edward J. Beard et al.   Scientific Data

General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer

(2021) Tsz Wai Ko et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient perovskite solar cells via improved carrier management

(2021) Jason J. Yoo et al.   NATURE

Enhancing the Hot-Phonon Bottleneck Effect in a Metal Halide Perovskite by Terahertz Phonon Excitation

(2021) Fumiya Sekiguchi et al.   PHYSICAL REVIEW LETTERS

Brain-inspired ferroelectric Si nanowire synaptic device

(2021) M. Lee et al.   APL Materials

Opportunities and challenges of text mining in materials research

(2021) Olga Kononova et al.   iScience

Efficient implementation of atom-density representations

(2021) Félix Musil et al.   JOURNAL OF CHEMICAL PHYSICS

Microstructure Maps of Complex Perovskite Materials from Extensive Monte Carlo Sampling Using Machine Learning Enabled Energy Model

(2021) Hsin-An Chen et al.   Journal of Physical Chemistry Letters

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

(2021) Jaeki Jeong et al.   NATURE

Democratising deep learning for microscopy with ZeroCostDL4Mic

(2021) Lucas von Chamier et al.   Nature Communications

Degradation mechanism of hybrid tin-based perovskite solar cells and the critical role of tin (IV) iodide

(2021) Luis Lanzetta et al.   Nature Communications

Recent Advances in Ligand Design and Engineering in Lead Halide Perovskite Nanocrystals

(2021) Katie Hills‐Kimball et al.   Advanced Science

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3

(2021) Paramvir Ahlawat et al.   Science Advances

Ferroic Halide Perovskite Optoelectronics

(2021) Yongtao Liu et al.   ADVANCED FUNCTIONAL MATERIALS

ChemDataExtractor 2.0: Autopopulated Ontologies for Materials Science

(2021) Juraj Mavračić et al.   Journal of Chemical Information and Modeling

Optimal radial basis for density-based atomic representations

(2021) Alexander Goscinski et al.   JOURNAL OF CHEMICAL PHYSICS

PyUNIxMD : A Python‐based excited state molecular dynamics package

(2021) In Seong Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study

(2021) Mike Pols et al.   Journal of Physical Chemistry Letters

Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes

(2021) Amir Hajibabaei et al.   Journal of Physical Chemistry Letters

Machine Learning Roadmap for Perovskite Photovoltaics

(2021) Meghna Srivastava et al.   Journal of Physical Chemistry Letters

Predictive Design Model for Low-Dimensional Organic–Inorganic Halide Perovskites Assisted by Machine Learning

(2021) Ruiyang Lyu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

One-Step Synthesis of SnI2·(DMSO)x Adducts for High-Performance Tin Perovskite Solar Cells

(2021) Xianyuan Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly accurate protein structure prediction with AlphaFold

(2021) John Jumper et al.   NATURE

Teaching a neural network to attach and detach electrons from molecules

(2021) Roman Zubatyuk et al.   Nature Communications

Iodide vs Chloride: The Impact of Different Lead Halides on the Solution Chemistry of Perovskite Precursors

(2021) Waldemar Kaiser et al.   ACS Applied Energy Materials

A Systematic Review of Metal Halide Perovskite Crystallization and Film Formation Mechanism Unveiled by In Situ GIWAXS

(2021) Minchao Qin et al.   ADVANCED MATERIALS

Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions

(2021) Behnam Parsaeifard et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons

(2021) Amir Hajibabaei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Perovskite solar cells with atomically coherent interlayers on SnO2 electrodes

(2021) Hanul Min et al.   NATURE

Matrix product states and projected entangled pair states: Concepts, symmetries, theorems

(2021) J. Ignacio Cirac et al.   REVIEWS OF MODERN PHYSICS

Bayesian probabilistic assignment of chemical shifts in organic solids

(2021) Manuel Cordova et al.   Science Advances

A machine vision tool for facilitating the optimization of large-area perovskite photovoltaics

(2021) Nina Taherimakhsousi et al.   npj Computational Materials

High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions

(2021) Marco Eckhoff et al.   npj Computational Materials

Machine learning for high-throughput experimental exploration of metal halide perovskites

(2021) Mahshid Ahmadi et al.   Joule

Is machine learning redefining the perovskite solar cells?

(2021) Nishi Parikh et al.   Journal of Energy Chemistry

Performance and Cost Assessment of Machine Learning Interatomic Potentials

(2020) Yunxing Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Doping Mechanism of Halide Perovskite Unveiled by Alkaline Earth Metals

(2020) Nga Phung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A deep-learning technique for phase identification in multiphase inorganic compounds using synthetic XRD powder patterns

(2020) Jin-Woong Lee et al.   Nature Communications

A Review and Perspective on Cathodoluminescence Analysis of Halide Perovskites

(2020) Harvey Guthrey et al.   Advanced Energy Materials

Heterogeneous Supersaturation in Mixed Perovskites

(2020) Chih Shan Tan et al.   Advanced Science

Forecasting the Decay of Hybrid Perovskite Performance Using Optical Transmittance or Reflected Dark-Field Imaging

(2020) Ryan J. Stoddard et al.   ACS Energy Letters

Competing Dissolution Pathways and Ligand Passivation-Enhanced Interfacial Stability of Hybrid Perovskites with Liquid Water

(2020) Huanhuan Zhou et al.   ACS Applied Materials & Interfaces

Mechanism of Crystal Formation in Ruddlesden-Popper Sn-Based Perovskites

(2020) Jingjin Dong et al.   ADVANCED FUNCTIONAL MATERIALS

Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals

(2020) Juhwan Noh et al.   Journal of Chemical Information and Modeling

Machine Learning for Predicting the Band Gaps of ABX3 Perovskites from Elemental Properties

(2020) Vladislav Gladkikh et al.   Journal of Physical Chemistry C

Deep Learning Enabled Strain Mapping of Single-Atom Defects in Two-Dimensional Transition Metal Dichalcogenides with Sub-Picometer Precision

(2020) Chia-Hao Lee et al.   NANO LETTERS

Harnessing Hot Phonon Bottleneck in Metal Halide Perovskite Nanocrystals via Interfacial Electron–Phonon Coupling

(2020) Zhonghui Nie et al.   NANO LETTERS

Enhanced photoluminescence quantum yield of MAPbBr3 nanocrystals by passivation using graphene

(2020) Youngsin Park et al.   Nano Research

Two-dimensional halide perovskite lateral epitaxial heterostructures

(2020) Enzheng Shi et al.   NATURE

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

(2020) Guoqing Zhou et al.   ACS Energy Letters

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

(2020) Jonathan Vandermause et al.   npj Computational Materials

Robot-Accelerated Perovskite Investigation and Discovery

(2020) Zhi Li et al.   CHEMISTRY OF MATERIALS

A mobile robotic chemist

(2020) Benjamin Burger et al.   NATURE

Superparamagnetism of Green Emissive Cs4PbBr6 Zero-Dimensional Perovskite Crystals

(2020) Ji-Hyun Cha et al.   ACS Energy Letters

Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell

(2020) Junu Kim et al.   npj Computational Materials

Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships

(2020) Steven B. Torrisi et al.   npj Computational Materials

Unfolding the Influence of Metal Doping on Properties of CsPbI 3 Perovskite

(2020) Sandeep Kajal et al.   Small Methods

Committee neural network potentials control generalization errors and enable active learning

(2020) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials

(2020) Berk Onat et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse and fine-tuning of lasing transverse electromagnetic modes in coupled all-inorganic perovskite quantum dots

(2020) Youngsin Park et al.   Nano Research

Light-induced reversal of ion segregation in mixed-halide perovskites

(2020) Wenxin Mao et al.   NATURE MATERIALS

Incompleteness of Atomic Structure Representations

(2020) Sergey N. Pozdnyakov et al.   PHYSICAL REVIEW LETTERS

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

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

Chemical Robotics Enabled Exploration of Stability in Multicomponent Lead Halide Perovskites via Machine Learning

(2020) Kate Higgins et al.   ACS Energy Letters

Anharmonicity‐Driven Rashba Cohelical Excitons Break Quantum Efficiency Limitation

(2020) Chang Woo Myung et al.   ADVANCED MATERIALS

Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions

(2020) Eros Radicchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Grain Boundaries in Polycrystalline Halide Perovskite Solar Cells

(2020) Ji-Sang Park et al.   Annual Review of Condensed Matter Physics

Data-driven materials research enabled by natural language processing and information extraction

(2020) Elsa A. Olivetti et al.   Applied Physics Reviews

Deep neural networks for the evaluation and design of photonic devices

(2020) Jiaqi Jiang et al.   Nature Reviews Materials

Critical review of machine learning applications in perovskite solar research

(2020) Beyza Yılmaz et al.   Nano Energy

Slow Hot-Carrier Cooling in Halide Perovskites: Prospects for Hot-Carrier Solar Cells

(2019) Mingjie Li et al.   ADVANCED MATERIALS

Identifying Pb-free perovskites for solar cells by machine learning

(2019) Jino Im et al.   npj Computational Materials

Light- and bias-induced structural variations in metal halide perovskites

(2019) Dohyung Kim et al.   Nature Communications

First-Principles Study of Ferroelastic Twins in Halide Perovskites

(2019) Andrew R. Warwick et al.   Journal of Physical Chemistry Letters

Water in hybrid perovskites: Bulk MAPbI3 degradation via super-hydrous state

(2019) Arvin Kakekhani et al.   APL Materials

Nanoscale Insights into Photovoltaic Hysteresis in Triple‐Cation Mixed‐Halide Perovskite: Resolving the Role of Polarization and Ionic Migration

(2019) Guozhan Xia et al.   ADVANCED MATERIALS

Doping-Induced Rapid Decoherence Suppresses Charge Recombination in Mono/Divalent Cation Mixed Perovskites from Nonadiabatic Molecular Dynamics Simulation

(2019) Zhaosheng Zhang et al.   Journal of Physical Chemistry Letters

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

Emergence of multiple fluorophores in individual cesium lead bromide nanocrystals

(2019) Yuhai Zhang et al.   Nature Communications

Green-Emitting Powders of Zero-Dimensional Cs4PbBr6: Delineating the Intricacies of the Synthesis and the Origin of Photoluminescence

(2019) Aniruddha Ray et al.   CHEMISTRY OF MATERIALS

Unraveling the Water Degradation Mechanism of CH3NH3PbI3

(2019) Chao Zheng et al.   Journal of Physical Chemistry C

Neural networks-based variationally enhanced sampling

(2019) Luigi Bonati et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Revealing the Origin of Luminescence Center in 0D Cs4PbBr6 Perovskite

(2019) Zhaojun Qin et al.   CHEMISTRY OF MATERIALS

Data-driven discovery of coordinates and governing equations

(2019) Kathleen Champion et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

(2019) K. T. Schütt et al.   Nature Communications

Text-mined dataset of inorganic materials synthesis recipes

(2019) Olga Kononova et al.   Scientific Data

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

(2019) Christopher Sutton et al.   npj Computational Materials

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

(2019) Paramvir Ahlawat et al.   CHEMISTRY OF MATERIALS

PDE-Net 2.0: Learning PDEs from data with a numeric-symbolic hybrid deep network

(2019) Zichao Long et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Long-range ballistic propagation of carriers in methylammonium lead iodide perovskite thin films

(2019) Jooyoung Sung et al.   Nature Physics

Centimeter-Sized Cs4 PbBr6 Crystals with Embedded CsPbBr3 Nanocrystals Showing Superior Photoluminescence: Nonstoichiometry Induced Transformation and Light-Emitting Applications

(2018) Xiaomei Chen et al.   ADVANCED FUNCTIONAL MATERIALS

Self-Organized Superlattice and Phase Coexistence inside Thin Film Organometal Halide Perovskite

(2018) Tae Woong Kim et al.   ADVANCED MATERIALS

Exploring Anomalous Polarization Dynamics in Organometallic Halide Perovskites

(2018) Mahshid Ahmadi et al.   ADVANCED MATERIALS

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

(2018) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

Entropy in halide perovskites

(2018) Claudine Katan et al.   NATURE MATERIALS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Long-lived hot-carrier light emission and large blue shift in formamidinium tin triiodide perovskites

(2018) Hong-Hua Fang et al.   Nature Communications

A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells

(2018) Chang Woo Myung et al.   Advanced Energy Materials

Molecular generative model based on conditional variational autoencoder for de novo molecular design

(2018) Jaechang Lim et al.   Journal of Cheminformatics

Ultrafast selective extraction of hot holes from cesium lead iodide perovskite films

(2018) Qing Shen et al.   Journal of Energy Chemistry

Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells

(2018) Saqib Javaid et al.   Journal of Materials Chemistry A

Rashba–Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces

(2018) Chang Woo Myung et al.   ACS Energy Letters

Long Carrier Lifetimes in PbI2-Rich Perovskites Rationalized by Ab Initio Nonadiabatic Molecular Dynamics

(2018) Chuan-Jia Tong et al.   ACS Energy Letters

Nonadiabatic Excited-State Dynamics with Machine Learning

(2018) Pavlo O. Dral et al.   Journal of Physical Chemistry Letters

Chemical nature of ferroelastic twin domains in CH3NH3PbI3 perovskite

(2018) Yongtao Liu et al.   NATURE MATERIALS

Transformation from crystalline precursor to perovskite in PbCl2-derived MAPbI3

(2018) Kevin H. Stone et al.   Nature Communications

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

(2018) Shuaihua Lu et al.   Nature Communications

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

(2018) Çağla Odabaşı et al.   Nano Energy

Geometric Deep Learning: Going beyond Euclidean data

(2017) Michael M. Bronstein et al.   IEEE SIGNAL PROCESSING MAGAZINE

Long-Lived Hot Carriers in Formamidinium Lead Iodide Nanocrystals

(2017) Paris Papagiorgis et al.   Journal of Physical Chemistry C

Photoresponse of CsPbBr3 and Cs4PbBr6 Perovskite Single Crystals

(2017) Ji-Hyun Cha et al.   Journal of Physical Chemistry Letters

Zero-Dimensional Cs4PbBr6 Perovskite Nanocrystals

(2017) Yuhai Zhang et al.   Journal of Physical Chemistry Letters

High Defect Tolerance in Lead Halide Perovskite CsPbBr3

(2017) Jun Kang et al.   Journal of Physical Chemistry Letters

Solving the quantum many-body problem with artificial neural networks

(2017) Giuseppe Carleo et al.   SCIENCE

Acoustic-optical phonon up-conversion and hot-phonon bottleneck in lead-halide perovskites

(2017) Jianfeng Yang et al.   Nature Communications

Hot carrier cooling mechanisms in halide perovskites

(2017) Jianhui Fu et al.   Nature Communications

Direct observation of intrinsic twin domains in tetragonal CH3NH3PbI3

(2017) Mathias Uller Rothmann et al.   Nature Communications

A hybrid organic-inorganic perovskite dataset

(2017) Chiho Kim et al.   Scientific Data

Data-driven discovery of partial differential equations

(2017) Samuel H. Rudy et al.   Science Advances

CH 3 NH 3 PbI 3 perovskites: Ferroelasticity revealed

(2017) Evgheni Strelcov et al.   Science Advances

What Is Moving in Hybrid Halide Perovskite Solar Cells?

(2016) Jarvist M. Frost et al.   ACCOUNTS OF CHEMICAL RESEARCH

Organometal halide perovskite solar cells: degradation and stability

(2016) Taame Abraha Berhe et al.   Energy & Environmental Science

Ferroelastic Fingerprints in Methylammonium Lead Iodide Perovskite

(2016) Ilka M. Hermes et al.   Journal of Physical Chemistry C

Role of Ferroelectric Nanodomains in the Transport Properties of Perovskite Solar Cells

(2016) Alessandro Pecchia et al.   NANO LETTERS

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Screening in crystalline liquids protects energetic carriers in hybrid perovskites

(2016) H. Zhu et al.   SCIENCE

Nonhazardous Solvent Systems for Processing Perovskite Photovoltaics

(2016) Kira L. Gardner et al.   Advanced Energy Materials

The Cambridge Structural Database

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

Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water

(2015) Edoardo Mosconi et al.   CHEMISTRY OF MATERIALS

The AFLOW standard for high-throughput materials science calculations

(2015) Camilo E. Calderon et al.   COMPUTATIONAL MATERIALS SCIENCE

Dual nature of the excited state in organic–inorganic lead halide perovskites

(2015) Kevin G. Stamplecoskie et al.   Energy & Environmental Science

Transformation of the Excited State and Photovoltaic Efficiency of CH3NH3PbI3 Perovskite upon Controlled Exposure to Humidified Air

(2015) Jeffrey A. Christians et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improved performance and stability of perovskite solar cells by crystal crosslinking with alkylphosphonic acid ω-ammonium chlorides

(2015) Xiong Li et al.   Nature Chemistry

Observation of a hot-phonon bottleneck in lead-iodide perovskites

(2015) Ye Yang et al.   Nature Photonics

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Improvement of the humidity stability of organic–inorganic perovskite solar cells using ultrathin Al2O3 layers prepared by atomic layer deposition

(2015) Xu Dong 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

Grain-Boundary-Enhanced Carrier Collection in CdTe Solar Cells

(2014) Chen Li et al.   PHYSICAL REVIEW LETTERS

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites

(2014) Alessandro Stroppa et al.   Nature Communications

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

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

(2013) Anubhav Jain et al.   APL Materials

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS