The underappreciated lone pair in halide perovskites underpins their unusual properties

Dielectric and ferroic properties of metal halide perovskites

(2019) Jacob N. Wilson et al.   APL Materials

Tetragonal Cs1.17In0.81Cl3: A Charge-Ordered Indium Halide Perovskite Derivative

(2019) Xiaoyan Tan et al.   CHEMISTRY OF MATERIALS

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

(2019) Douglas H. Fabini et al.   CHEMISTRY OF MATERIALS

Dynamic shortening of disorder potentials in anharmonic halide perovskites

(2019) Christian Gehrmann et al.   Nature Communications

Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light

(2019) Hao Jin et al.   Journal of Physical Chemistry Letters

Perovskites with a Twist: Strong In1+ Off-Centering in the Mixed-Valent CsInX3 (X = Cl, Br)

(2019) Kyle M. McCall et al.   CHEMISTRY OF MATERIALS

Pressure-induced semiconductor-to-metal phase transition of a charge-ordered indium halide perovskite

(2019) Jia Lin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

What Remains Unexplained about the Properties of Halide Perovskites?

(2018) David A. Egger et al.   ADVANCED MATERIALS

Critical Comparison of FAPbX3 and MAPbX3 (X = Br and Cl): How Do They Differ?

(2018) Sharada Govinda et al.   Journal of Physical Chemistry C

Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals

(2018) Kyle Frohna et al.   Nature Communications

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

(2018) Korina Kuhar et al.   ACS Energy Letters

Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI3 by Theory and Experiment

(2018) Rebecca J. Sutton et al.   ACS Energy Letters

Distortion modes in halide perovskites: To twist or to stretch, a matter of tolerance and lone pairs

(2018) Santosh Kumar Radha et al.   PHYSICAL REVIEW MATERIALS

Mirrors of Bonding in Metal Halide Perovskites

(2018) Maarten G. Goesten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic Disorder, Band Gap Widening, and Persistent Near-IR Photoluminescence up to At Least 523 K in ASnI3 Perovskites (A = Cs+, CH3NH3+ and NH2–CH═NH2+)

(2018) Athanassios G. Kontos et al.   Journal of Physical Chemistry C

Crystal Structure Evolution and Notable Thermal Expansion in Hybrid Perovskites Formamidinium Tin Iodide and Formamidinium Lead Bromide

(2017) Emily C. Schueller et al.   INORGANIC CHEMISTRY

Structural Instabilities Related to Highly Anharmonic Phonons in Halide Perovskites

(2017) Arthur Marronnier et al.   Journal of Physical Chemistry Letters

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6

(2017) Zeyu Deng 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

Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)

(2017) Sharada Govinda et al.   Journal of Physical Chemistry Letters

Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

(2017) Douglas H. Fabini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Local Polar Fluctuations in Lead Halide Perovskite Crystals

(2017) Omer Yaffe et al.   PHYSICAL REVIEW LETTERS

Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites

(2017) Geneva Laurita et al.   Chemical Science

Designing indirect–direct bandgap transitions in double perovskites

(2017) T. Thao Tran et al.   Materials Horizons

Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality

(2017) Zewen Xiao et al.   Materials Horizons

Slow Electron–Hole Recombination in Lead Iodide Perovskites Does Not Require a Molecular Dipole

(2017) Subham Dastidar et al.   ACS Energy Letters

Vapour-Deposited Cesium Lead Iodide Perovskites: Microsecond Charge Carrier Lifetimes and Enhanced Photovoltaic Performance

(2017) Eline M. Hutter et al.   ACS Energy Letters

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites

(2017) Xiaoxi Wu et al.   Science Advances

Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites

(2016) Haiming Zhu et al.   ADVANCED MATERIALS

Cs2AgBiX6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors

(2016) Eric T. McClure et al.   CHEMISTRY OF MATERIALS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cesium Lead Halide Perovskites with Improved Stability for Tandem Solar Cells

(2016) Rachel E. Beal et al.   Journal of Physical Chemistry Letters

Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals

(2016) George Volonakis et al.   Journal of Physical Chemistry Letters

Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH3NH3PbI3 and HC(NH2)2PbI3

(2016) Douglas H. Fabini et al.   Journal of Physical Chemistry Letters

Dynamic Stereochemical Activity of the Sn2+ Lone Pair in Perovskite CsSnBr3

(2016) Douglas H. Fabini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications

(2016) Adam H. Slavney et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

(2016) Zeyu Deng et al.   Journal of Materials Chemistry A

Optical phonons in methylammonium lead halide perovskites and implications for charge transport

(2016) Michael Sendner et al.   Materials Horizons

The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)

(2016) Fengxia Wei et al.   Materials Horizons

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

(2016) Christopher N. Savory et al.   ACS Energy Letters

Electronic structure and photovoltaic application of BiI3

(2015) Anna J. Lehner et al.   APPLIED PHYSICS LETTERS

Thin-Film Preparation and Characterization of Cs3Sb2I9: A Lead-Free Layered Perovskite Semiconductor

(2015) Bayrammurad Saparov et al.   CHEMISTRY OF MATERIALS

Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

(2015) Anna J. Lehner et al.   CHEMISTRY OF MATERIALS

An Explanation of the Photoinduced Giant Dielectric Constant of Lead Halide Perovskite Solar Cells

(2015) Darryl P. Almond et al.   Journal of Physical Chemistry Letters

How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr3 Cells

(2015) Michael Kulbak et al.   Journal of Physical Chemistry Letters

Charge Carriers in Hybrid Organic–Inorganic Lead Halide Perovskites Might Be Protected as Large Polarons

(2015) X.-Y. Zhu et al.   Journal of Physical Chemistry Letters

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

Inorganic caesium lead iodide perovskite solar cells

(2015) Giles E. Eperon et al.   Journal of Materials Chemistry A

Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber

(2014) Wan-Jian Yin et al.   APPLIED PHYSICS LETTERS

Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics

(2014) Jakoah Brgoch et al.   Journal of Physical Chemistry C

Defect Tolerant Semiconductors for Solar Energy Conversion

(2014) Andriy Zakutayev et al.   Journal of Physical Chemistry Letters

Efficient carrier transport in halide perovskites: theoretical perspectives

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

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

Defect engineering of BaSnO3for high-performance transparent conducting oxide applications

(2013) David O. Scanlon   PHYSICAL REVIEW B

Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3

(2013) Ling-yi Huang et al.   PHYSICAL REVIEW B

Dielectric-Constant-Enhanced Hall Mobility in Complex Oxides

(2012) Wolter Siemons et al.   ADVANCED MATERIALS

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

(2011) Aron Walsh et al.   CHEMICAL SOCIETY REVIEWS

Temperature dependence of the band gap of perovskite semiconductor compound CsSnI3

(2011) Chonglong Yu et al.   JOURNAL OF APPLIED PHYSICS

Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH3NH3SnBr3

(2010) Ian Swainson et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Enhanced Born charge and proximity to ferroelectricity in thallium halides

(2010) Mao-Hua Du et al.   PHYSICAL REVIEW B

Entropically Stabilized Local Dipole Formation in Lead Chalcogenides

(2010) E. S. Bozin et al.   SCIENCE

Study of Local Structure in Selected Organic–Inorganic Perovskites in thePm3̅mPhase

(2008) Richard J. Worhatch et al.   CHEMISTRY OF MATERIALS

High-temperature structural evolution of caesium and rubidium triiodoplumbates

(2008) D.M. Trots et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6]

(2008) A. L. Goodwin et al.   SCIENCE