Stable hybrid organic–inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations

A mixed-cation lead iodide MA 1− x EA x PbI 3 absorber for perovskite solar cells

(2018) Yong Wang et al.   Journal of Energy Chemistry

First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application

(2017) Lei Jiang et al.   Journal of Physical Chemistry C

Determination of the exciton binding energy and effective masses for methylammonium and formamidinium lead tri-halide perovskite semiconductors

(2016) Krzysztof Galkowski et al.   Energy & Environmental Science

Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency

(2016) Michael Saliba et al.   Energy & Environmental Science

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

(2016) Henning Glawe et al.   NEW JOURNAL OF PHYSICS

Domain-dependent electronic structure and optical absorption property in hybrid organic–inorganic perovskite

(2016) Xiang Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Efficient and stable perovskite solar cells prepared in ambient air irrespective of the humidity

(2016) Qidong Tai et al.   Nature Communications

Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

(2016) Sabine Körbel et al.   Journal of Materials Chemistry C

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

(2015) Tiago F. T. Cerqueira et al.   CHEMISTRY OF MATERIALS

Prediction of Stable Nitride Perovskites

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

Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys

(2015) Zhen Li et al.   CHEMISTRY OF MATERIALS

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

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

Goldschmidt’s Rules and Strontium Replacement in Lead Halogen Perovskite Solar Cells: Theory and Preliminary Experiments on CH3NH3SrI3

(2015) T. Jesper Jacobsson et al.   Journal of Physical Chemistry C

Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties

(2015) Constantinos C. Stoumpos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal-halide perovskites for photovoltaic and light-emitting devices

(2015) Samuel D. Stranks et al.   Nature Nanotechnology

Formamidinium and Cesium Hybridization for Photo- and Moisture-Stable Perovskite Solar Cell

(2015) Jin-Wook Lee et al.   Advanced Energy Materials

Hole-Conductor-Free Fully Printable Mesoscopic Solar Cell with Mixed-Anion Perovskite CH3 NH3 PbI(3− x ) (BF4 ) x

(2015) Jiangzhao Chen et al.   Advanced Energy Materials

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

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

Tin perovskite/fullerene planar layer photovoltaics: improving the efficiency and stability of lead-free devices

(2015) Kenneth P. Marshall et al.   Journal of Materials Chemistry A

Review of recent progress in chemical stability of perovskite solar cells

(2015) Guangda Niu et al.   Journal of Materials Chemistry A

Mixed-Organic-Cation Perovskite Photovoltaics for Enhanced Solar-Light Harvesting

(2014) Norman Pellet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

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

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

Bandgap calculations and trends of organometal halide perovskites

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

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

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

(2013) James E. Saal et al.   JOM

First-principles structural design of superhard materials

(2013) Xinxin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells

(2013) Jun Hong Noh et al.   NANO LETTERS

Ab initioscreening methodology applied to the search for new permanent magnetic materials

(2013) Nedko Drebov et al.   NEW JOURNAL OF PHYSICS

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

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

(2013) Anubhav Jain et al.   APL Materials

Computational screening of perovskite metal oxides for optimal solar light capture

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

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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