Two-dimensional hybrid organic–inorganic perovskites as emergent ferroelectric materials

Observation of Vortex Domains in a Two-Dimensional Lead Iodide Perovskite Ferroelectric

(2020) Han-Yue Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films

(2020) K. P. Kelley et al.   Physical Review Materials

Confinement-Driven Ferroelectricity in a Two-Dimensional Hybrid Lead Iodide Perovskite

(2020) Xiao-Gang Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-dimensional Hybrid Perovskite-type Ferroelectric for Highly Polarization-Sensitive Shortwave Photodetection

(2019) Lina Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High‐Performance Perovskite Solar Cells with Enhanced Environmental Stability Based on a ( p ‐FC 6 H 4 C 2 H 4 NH 3 ) 2 [PbI 4 ] Capping Layer

(2019) Qin Zhou et al.   Advanced Energy Materials

Enhanced Charge Transport in 2D Perovskite via Fluorination of Organic Cation

(2019) Fei Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The First 2D Homochiral Lead Iodide Perovskite Ferroelectrics: [R - and S -1-(4-Chlorophenyl)ethylammonium]2 PbI4

(2019) Chen-Kai Yang et al.   ADVANCED MATERIALS

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

(2019) Matthew R. Carbone et al.   PHYSICAL REVIEW MATERIALS

Tailoring the Functionality of Organic Spacer Cations for Efficient and Stable Quasi‐2D Perovskite Solar Cells

(2019) Weifei Fu et al.   ADVANCED FUNCTIONAL MATERIALS

Hybrid organic-inorganic perovskites: Polar properties and applications

(2019) Wei-Jian Xu et al.   COORDINATION CHEMISTRY REVIEWS

New frontiers for the materials genome initiative

(2019) Juan J. de Pablo et al.   npj Computational Materials

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

Recent progress in fundamental understanding of halide perovskite semiconductors

(2019) Kai Wang et al.   PROGRESS IN MATERIALS SCIENCE

Two-Dimensional Organic–Inorganic Perovskite Ferroelectric Semiconductors with Fluorinated Aromatic Spacers

(2019) Ping-Ping Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-Dimensional Layered Perovskite Ferroelectric with Giant Piezoelectric Voltage Coefficient

(2019) Xiao-Gang Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-Dimensional Organic–Inorganic Hybrid Rare-Earth Double Perovskite Ferroelectrics

(2019) Chao Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quasi-Two-Dimensional Halide Perovskite Single Crystal Photodetector

(2018) Kai Wang et al.   ACS Nano

Alloying n -Butylamine into CsPbBr3 To Give a Two-Dimensional Bilayered Perovskite Ferroelectric Material

(2018) Zhenyue Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Two-dimensional halide perovskite nanomaterials and heterostructures

(2018) Enzheng Shi et al.   CHEMICAL SOCIETY REVIEWS

Predicting the thermodynamic stability of perovskite oxides using machine learning models

(2018) Wei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Accelerated search for perovskite materials with higher Curie temperature based on the machine learning methods

(2018) Xiuyun Zhai et al.   COMPUTATIONAL MATERIALS SCIENCE

Predicting the Band Gaps of Inorganic Solids by Machine Learning

(2018) Ya Zhuo et al.   Journal of Physical Chemistry Letters

Bilayered Hybrid Perovskite Ferroelectric with Giant Two-Photon Absorption

(2018) Lina Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Competitive Halogen Bond in the Molecular Ferroelectric with Large Piezoelectric Response

(2018) Wei-Qiang Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy

(2018) Janis Timoshenko et al.   PHYSICAL REVIEW LETTERS

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

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

On the importance of ferroelectric domains for the performance of perovskite solar cells

(2018) Daniele Rossi et al.   Nano Energy

Enhanced piezoelectric output performance via control of dielectrics in Fe 2+ -incorporated MAPbI 3 perovskite thin films: Flexible piezoelectric generators

(2018) Swathi Ippili et al.   Nano Energy

Taking Control of Ion Transport in Halide Perovskite Solar Cells

(2018) Aron Walsh et al.   ACS Energy Letters

Automated generation and ensemble-learned matching of X-ray absorption spectra

(2018) Chen Zheng et al.   npj Computational Materials

Predictions of new ABO3 perovskite compounds by combining machine learning and density functional theory

(2018) Prasanna V. Balachandran et al.   PHYSICAL REVIEW MATERIALS

Enabling Computational Design of ZIFs Using ReaxFF

(2018) Yongjian Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning

(2018) Janis Timoshenko et al.   Journal of Physical Chemistry C

A Room-Temperature Hybrid Lead Iodide Perovskite Ferroelectric

(2018) Xiu-Ni Hua et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NOMAD: The FAIR concept for big data-driven materials science

(2018) Claudia Draxl et al.   MRS BULLETIN

Lead-free, air-stable hybrid organic–inorganic perovskite resistive switching memory with ultrafast switching and multilevel data storage

(2018) Bohee Hwang et al.   Nanoscale

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Investigating structure property relations of poly (p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations

(2018) Dundar E. Yilmaz et al.   POLYMER

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Metal-free three-dimensional perovskite ferroelectrics

(2018) Heng-Yun Ye et al.   SCIENCE

The First 2D Hybrid Perovskite Ferroelectric Showing Broadband White-Light Emission with High Color Rendering Index

(2018) Chengmin Ji et al.   ADVANCED FUNCTIONAL MATERIALS

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory

(2018) Yongjian Yang et al.   Journal of Physical Chemistry Letters

Effect of High Dipole Moment Cation on Layered 2D Organic–Inorganic Halide Perovskite Solar Cells

(2018) Shunquan Tan et al.   Advanced Energy Materials

Dimensional tailoring of hybrid perovskites for photovoltaics

(2018) Giulia Grancini et al.   Nature Reviews Materials

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

(2018) Çağla Odabaşı et al.   Nano Energy

How Strong Is the Hydrogen Bond in Hybrid Perovskites?

(2017) Katrine L. Svane et al.   Journal of Physical Chemistry Letters

Large Piezoelectric Effect in a Lead-Free Molecular Ferroelectric Thin Film

(2017) Wei-Qiang Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Precise Molecular Design of High-Tc 3D Organic–Inorganic Perovskite Ferroelectric: [MeHdabco]RbI3 (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane)

(2017) Wan-Ying Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Progress on lead-free metal halide perovskites for photovoltaic applications: a review

(2017) Sebastian F. Hoefler et al.   MONATSHEFTE FUR CHEMIE

Unraveling the plasma-material interface with real time diagnosis of dynamic boron conditioning in extreme tokamak plasmas

(2017) F. Javier Domínguez-Gutiérrez et al.   NUCLEAR FUSION

Promises and challenges of perovskite solar cells

(2017) Juan-Pablo Correa-Baena et al.   SCIENCE

An organic-inorganic perovskite ferroelectric with large piezoelectric response

(2017) Yu-Meng You et al.   SCIENCE

A hybrid organic-inorganic perovskite dataset

(2017) Chiho Kim et al.   Scientific Data

Flexible Hybrid Organic–Inorganic Perovskite Memory

(2016) Chungwan Gu et al.   ACS Nano

Bandgap Engineering of Lead-Halide Perovskite-Type Ferroelectrics

(2016) Heng-Yun Ye et al.   ADVANCED MATERIALS

Symmetry breaking in molecular ferroelectrics

(2016) Ping-Ping Shi et al.   CHEMICAL SOCIETY REVIEWS

Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors

(2016) Constantinos C. Stoumpos et al.   CHEMISTRY OF MATERIALS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Organometal halide perovskite solar cells: degradation and stability

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

Informatics Infrastructure for the Materials Genome Initiative

(2016) Alden Dima et al.   JOM

Perovskite light-emitting diodes based on solution-processed self-organized multiple quantum wells

(2016) Nana Wang et al.   Nature Photonics

Anomalously rotary polarization discovered in homochiral organic ferroelectrics

(2016) Peng-Fei Li et al.   Nature Communications

Piezoelectric properties of CH3NH3PbI3 perovskite thin films and their applications in piezoelectric generators

(2016) Yun-Jeong Kim et al.   Journal of Materials Chemistry A

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Finding New Perovskite Halides via Machine Learning

(2016) Ghanshyam Pilania et al.   Frontiers in Materials

Resistive Switching Behavior in Organic-Inorganic Hybrid CH3NH3PbI3−xClxPerovskite for Resistive Random Access Memory Devices

(2015) Eun Ji Yoo et al.   ADVANCED MATERIALS

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

High Magnetic Hardness for the Canted Antiferromagnetic, Ferroelectric, and Ferroelastic Layered Perovskite-like (C2H5NH3)2[FeIICl4]

(2015) Jing Han et al.   INORGANIC CHEMISTRY

Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

(2015) Kristof M. Bal et al.   Journal of Chemical Theory and Computation

Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites

(2015) Shi Liu et al.   Journal of Physical Chemistry Letters

High-Temperature Ferroelectricity and Photoluminescence in a Hybrid Organic–Inorganic Compound: (3-Pyrrolinium)MnCl3

(2015) Heng-Yun Ye et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Efficient Red-Light Emission in An Organic–Inorganic Hybrid Ferroelectric: (Pyrrolidinium)MnCl3

(2015) Yi Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2D Homologous Perovskites as Light-Absorbing Materials for Solar Cell Applications

(2015) Duyen H. Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A lead-halide perovskite molecular ferroelectric semiconductor

(2015) Wei-Qiang Liao et al.   Nature Communications

Classification ofABO3perovskite solids: a machine learning study

(2015) G. Pilania et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

An Above-Room-Temperature Ferroelectric Organo-Metal Halide Perovskite: (3-Pyrrolinium)(CdCl3)

(2014) Heng-Yun Ye et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Materials Genome Initiative, the interplay of experiment, theory and computation

(2014) Juan J. de Pablo et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Materials Genome Initiative: Advances and Initiatives

(2014)   JOM

Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells

(2014) Jarvist M. Frost et al.   NANO LETTERS

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

(2014) S. Nouranian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combinatorial screening for new materials in unconstrained composition space with machine learning

(2014) B. Meredig et al.   PHYSICAL REVIEW B

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

(2013) Liangliang Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials

(2013) Ilya Grinberg et al.   NATURE

Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3

(2013) Shi Liu et al.   PHYSICAL REVIEW B

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions

(2012) Tao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I

(2012) David A. Newsome et al.   Journal of Physical Chemistry C

Variable charge many-body interatomic potentials

(2012) Yun Kyung Shin et al.   MRS BULLETIN

Computational aspects of many-body potentials

(2012) Steven J. Plimpton et al.   MRS BULLETIN

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

(2012) Liangliang Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ferroelectric Metal–Organic Frameworks

(2011) Wen Zhang et al.   CHEMICAL REVIEWS

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

(2011) Hu-Jun Qian et al.   Journal of Chemical Theory and Computation

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

(2010) Erik C. Neyts et al.   ACS Nano

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

(2010) Sergey V. Zybin et al.   APPLIED PHYSICS LETTERS

Second-generation charge-optimized many-body potential forSi/SiO2and amorphous silica

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

(2009) Akihiro Kojima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ferroelectricity and polarity control in solid-state flip-flop supramolecular rotators

(2009) Tomoyuki Akutagawa et al.   NATURE MATERIALS

Organic ferroelectrics

(2008) Sachio Horiuchi et al.   NATURE MATERIALS

Understanding organofluorine chemistry. An introduction to the C–F bond

(2007) David O'Hagan   CHEMICAL SOCIETY REVIEWS