Suppressing X‐Migrations and Enhancing the Phase Stability of Cubic FAPbX 3 (X = Br, I)

Defects in metal triiodide perovskite materials towards high-performance solar cells: origin, impact, characterization, and engineering

(2018) Chenxin Ran et al.   CHEMICAL SOCIETY REVIEWS

Iodine chemistry determines the defect tolerance of lead-halide perovskites

(2018) Daniele Meggiolaro et al.   Energy & Environmental Science

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

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

Investigating the Role of the Organic Cation in Formamidinium Lead Iodide Perovskite Using Ultrafast Spectroscopy

(2018) Victoria C. A. Taylor et al.   Journal of Physical Chemistry Letters

Clues from defect photochemistry

(2018) Filippo De Angelis et al.   NATURE MATERIALS

Energy level diagram of HC(NH2)2PbI3 single crystal evaluated by electrical and optical analyses

(2018) Takeyuki Sekimoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling the Interaction of Molecular Iodine with MAPbI3: A Probe of Lead-Halide Perovskites Defect Chemistry

(2018) Daniele Meggiolaro 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

First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues

(2018) Daniele Meggiolaro et al.   ACS Energy Letters

Photovoltaic mixed-cation lead mixed-halide perovskites: links between crystallinity, photo-stability and electronic properties

(2017) Waqaas Rehman et al.   Energy & Environmental Science

Theoretical Study on Rotational Controllability of Organic Cations in Organic–Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution

(2017) Shohei Kanno et al.   Journal of Physical Chemistry C

Quantitative Phase-Change Thermodynamics and Metastability of Perovskite-Phase Cesium Lead Iodide

(2017) Subham Dastidar et al.   Journal of Physical Chemistry Letters

Recent progress in stabilizing hybrid perovskites for solar cell applications

(2017) Jianqing Chen et al.   JOURNAL OF POWER SOURCES

Cesium power: low Cs+ levels impart stability to perovskite solar cells

(2017) Melepurath Deepa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells

(2017) Woon Seok Yang et al.   SCIENCE

Structure and interstitial iodide migration in hybrid perovskite methylammonium lead iodide

(2017) J. L. Minns et al.   Nature Communications

Consolidation of the optoelectronic properties of CH3NH3PbBr3 perovskite single crystals

(2017) Bernard Wenger et al.   Nature Communications

Profiling the organic cation-dependent degradation of organolead halide perovskite solar cells

(2017) Teng Zhang et al.   Journal of Materials Chemistry A

Towards enabling stable lead halide perovskite solar cells; interplay between structural, environmental, and thermal stability

(2017) Tomas Leijtens et al.   Journal of Materials Chemistry A

The intrinsic properties of FA(1−x)MAxPbI3 perovskite single crystals

(2017) Yuan Huang et al.   Journal of Materials Chemistry A

A formamidinium–methylammonium lead iodide perovskite single crystal exhibiting exceptional optoelectronic properties and long-term stability

(2017) Wen-Guang Li et al.   Journal of Materials Chemistry A

Enhancing the crystallinity of HC(NH 2 ) 2 PbI 3 film by incorporating methylammonium halide intermediate for efficient and stable perovskite solar cells

(2017) Cong Li et al.   Nano Energy

Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells

(2017) Dibyajyoti Ghosh et al.   ACS Energy Letters

Understanding the physical properties of hybrid perovskites for photovoltaic applications

(2017) Jinsong Huang et al.   Nature Reviews Materials

Mechanosynthesis of pure phase mixed-cation MAxFA1−xPbI3 hybrid perovskites: photovoltaic performance and electrochemical properties

(2017) D. Prochowicz et al.   Sustainable Energy & Fuels

Single Crystal Formamidinium Lead Iodide (FAPbI3 ): Insight into the Structural, Optical, and Electrical Properties

(2016) Qifeng Han et al.   ADVANCED MATERIALS

Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH3NH3PbI3

(2016) Dongwen Yang et al.   CHEMISTRY OF MATERIALS

Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells

(2016) Chenyi Yi et al.   Energy & Environmental Science

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Stability of solution-processed MAPbI3 and FAPbI3 layers

(2016) Emanuele Smecca et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

HC(NH2)2PbI3 as a thermally stable absorber for efficient ZnO-based perovskite solar cells

(2016) Jiaxing Song et al.   Journal of Materials Chemistry A

Performance and stability of mixed FAPbI 3(0.85) MAPbBr 3(0.15) halide perovskite solar cells under outdoor conditions and the effect of low light irradiation

(2016) Yegraf Reyna et al.   Nano Energy

Formamidinium Lead Halide Perovskite Crystals with Unprecedented Long Carrier Dynamics and Diffusion Length

(2016) Ayan A. Zhumekenov et al.   ACS Energy Letters

Entropy-driven structural transition and kinetic trapping in formamidinium lead iodide perovskite

(2016) T. Chen et al.   Science Advances

Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K

(2015) Mark T. Weller et al.   Journal of Physical Chemistry Letters

Halogen bonding in polymer science: from crystal engineering to functional supramolecular polymers and materials

(2015) Gilles Berger et al.   Polymer Chemistry

Halide perovskite materials for solar cells: a theoretical review

(2015) Wan-Jian Yin et al.   Journal of Materials Chemistry A

Halogen Bonds in Crystal Engineering: Like Hydrogen Bonds yet Different

(2014) Arijit Mukherjee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH3NH3PbI3

(2014) Michael L. Agiorgousis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Variable cell nudged elastic band method for studying solid–solid structural phase transitions

(2013) Guang-Rui Qian et al.   COMPUTER PHYSICS COMMUNICATIONS

Solid state anion–π interactions involving polyhalides

(2013) Michael Giese et al.   DALTON TRANSACTIONS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Iodine Release and Recovery, Influence of Polyiodide Anions on Electrical Conductivity and Nonlinear Optical Activity in an Interdigitated and Interpenetrated Bipillared-Bilayer Metal–Organic Framework

(2012) Zheng Yin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

Dimensional caging of polyiodides: cation-templated synthesis using bipyridinium salts

(2011) Marcos D. García et al.   CRYSTENGCOMM

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

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

Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding

(2011) Barbara Bankiewicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anion-π Interactions in Salts with Polyhalide Anions: Trapping of I42−

(2010) Michael Müller et al.   CHEMISTRY-A EUROPEAN JOURNAL

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Anion-π interactions

(2007) Brandi L. Schottel et al.   CHEMICAL SOCIETY REVIEWS