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

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

Halide Perovskite Photovoltaics: Background, Status, and Future Prospects

(2019) Ajay Kumar Jena et al.   CHEMICAL REVIEWS

Machine learning the band gap properties of kesterite I2−II−IV−V4 quaternary compounds for photovoltaics applications

(2018) L. Weston et al.   PHYSICAL REVIEW MATERIALS

Effects of Electron–Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites

(2018) Wissam A. Saidi et al.   Journal of Physical Chemistry Letters

Fragment Database FDB-17

(2017) Ricardo Visini et al.   Journal of Chemical Information and Modeling

Segregation of Native Defects to the Grain Boundaries in Methylammonium Lead Iodide Perovskite

(2017) Weitao Shan et al.   Journal of Physical Chemistry Letters

Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite

(2016) Wissam A. Saidi et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles

(2016) Wissam A. Saidi et al.   Journal of Physical Chemistry Letters

A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells

(2016) D. P. McMeekin et al.   SCIENCE

Toward Lead-Free Perovskite Solar Cells

(2016) Feliciano Giustino et al.   ACS Energy Letters

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

(2016) Logan Ward et al.   npj Computational Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

The Chemical Space Project

(2015) Jean-Louis Reymond   ACCOUNTS OF CHEMICAL RESEARCH

Temperature dependent energy levels of methylammonium lead iodide perovskite

(2015) Benjamin J. Foley et al.   APPLIED PHYSICS LETTERS

GW Band Structures and Carrier Effective Masses of CH3NH3PbI3 and Hypothetical Perovskites of the Type APbI3: A = NH4, PH4, AsH4, and SbH4

(2015) Marina R. Filip et al.   Journal of Physical Chemistry C

Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites

(2015) Marina R. Filip et al.   Journal of Physical Chemistry C

Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites

(2015) Atsuhiko Miyata et al.   Nature Physics

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

(2015) Riley E. Brandt et al.   MRS Communications

The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite

(2014) Jongseob Kim et al.   Journal of Physical Chemistry Letters

The emergence of perovskite solar cells

(2014) Martin A. Green et al.   Nature Photonics

Steric engineering of metal-halide perovskites with tunable optical band gaps

(2014) Marina R. Filip et al.   Nature Communications

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

(2014) Paolo Umari et al.   Scientific Reports

Efficient carrier transport in halide perovskites: theoretical perspectives

(2014) M. H. Du   Journal of Materials Chemistry A

Bandgap calculations and trends of organometal halide perovskites

(2014) Ivano E. Castelli et al.   APL Materials

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

(2013) Ivano E Castelli et al.   NEW JOURNAL OF PHYSICS

Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3

(2013) G. Xing et al.   SCIENCE

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber

(2013) S. D. Stranks et al.   SCIENCE

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Electron affinity of lead: An ab initio four-component relativistic study

(2009) Hiroshi Tatewaki et al.   CHEMICAL PHYSICS LETTERS

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

(2009) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS