Revealing the Chemistry between Band Gap and Binding Energy for Lead-/Tin-Based Trihalide Perovskite Solar Cell Semiconductors

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

(2017) Pradeep R. Varadwaj   HELVETICA CHIMICA ACTA

First principles study of 2D layered organohalide tin perovskites

(2017) Alberto Fraccarollo et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design

(2017) Arpita Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of Structure, Temperature, and Metal Work Function on Performance of Organometallic Perovskite Solar Cells

(2017) M. I. Hossain et al.   JOURNAL OF ELECTRONIC MATERIALS

Dependence of the Electronic and Optical Properties of Methylammonium Lead Triiodide on Ferroelectric Polarization Directions and Domains: A First Principles Computational Study

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

Enhanced Photovoltaic Properties Induced by Ferroelectric Domain Structures in Organometallic Halide Perovskites

(2017) Fuzhen Bi et al.   Journal of Physical Chemistry C

Direct-Indirect Nature of the Bandgap in Lead-Free Perovskite Nanocrystals

(2017) Yuhai Zhang et al.   Journal of Physical Chemistry Letters

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry Letters

Long-Lived Photoinduced Polarons in Organohalide Perovskites

(2017) Tanja Ivanovska 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

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

(2017) Xin-Gang Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition

(2017) Roger H. Mitchell et al.   MINERALOGICAL MAGAZINE

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

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

Getting a charge out of hybrid perovskites

(2017) Andrew M. Rappe et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Tetragonal CH3NH3PbI3is ferroelectric

(2017) Yevgeny Rakita et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Origin of long lifetime of band-edge charge carriers in organic–inorganic lead iodide perovskites

(2017) Tianran Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Colloidally prepared La-doped BaSnO 3 electrodes for efficient, photostable perovskite solar cells

(2017) Seong Sik Shin et al.   SCIENCE

Stable α/δ phase junction of formamidinium lead iodide perovskites for enhanced near-infrared emission

(2017) Fusheng Ma et al.   Chemical Science

One-Year stable perovskite solar cells by 2D/3D interface engineering

(2017) G. Grancini et al.   Nature Communications

Organohalide Perovskites are Fast Ionic Conductors

(2017) Nuria Vicente et al.   Advanced Energy Materials

Extra long electron–hole diffusion lengths in CH3NH3PbI3−xClx perovskite single crystals

(2017) Fengying Zhang et al.   Journal of Materials Chemistry C

Size-controllable and stable organometallic halide perovskite quantum dots/polymer films

(2017) Wonhee Cha et al.   Journal of Materials Chemistry C

Photochemistry and Light Energy Conversion

(2017) Prashant V. Kamat   ACS Energy Letters

Gas-Induced Formation/Transformation of Organic–Inorganic Halide Perovskites

(2017) Yuanyuan Zhou et al.   ACS Energy Letters

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

(2017) Sudip Chakraborty et al.   ACS Energy Letters

Riding the New Wave of Perovskites

(2017) Filippo De Angelis et al.   ACS Energy Letters

Low-Dimensional-Networked Metal Halide Perovskites: The Next Big Thing

(2017) Makhsud I. Saidaminov et al.   ACS Energy Letters

Perovskite solar cells: Stability lies at interfaces

(2017) Mónica Lira-Cantú   Nature Energy

Anomalous photovoltaic effect in organic-inorganic hybrid perovskite solar cells

(2017) Yongbo Yuan et al.   Science Advances

Ultra-high open-circuit voltage of perovskite solar cells induced by nucleation thermodynamics on rough substrates

(2017) Yan Li et al.   Scientific Reports

Halide Perovskites: Poor Man's High-Performance Semiconductors

(2016) Constantinos C. Stoumpos et al.   ADVANCED MATERIALS

Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design

(2016) Bayrammurad Saparov et al.   CHEMICAL REVIEWS

Iodine and Chlorine Element Evolution in CH3NH3PbI3–xClx Thin Films for Highly Efficient Planar Heterojunction Perovskite Solar Cells

(2016) Chenghao Cao et al.   CHEMISTRY OF MATERIALS

Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

(2016) Jung-Hoon Lee et al.   CHEMISTRY OF MATERIALS

Orientation of Organic Cations in Hybrid Inorganic–Organic Perovskite CH3NH3PbI3 from Subatomic Resolution Single Crystal Neutron Diffraction Structural Studies

(2016) Yixin Ren et al.   CRYSTAL GROWTH & DESIGN

Structural and optical properties of methylammonium lead iodide across the tetragonal to cubic phase transition: implications for perovskite solar cells

(2016) Claudio Quarti et al.   Energy & Environmental Science

Organometal halide perovskite solar cells: degradation and stability

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

Stability and Characteristics of the Halogen Bonding Interaction in an Anion–Anion Complex: A Computational Chemistry Study

(2016) Guimin Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Chlorine Substitution on Lattice Distortion and Ferroelectricity of CH3NH3PbI3

(2016) Wen-Li Yan et al.   Journal of Physical Chemistry C

Halogen Effects on Ordering and Bonding of CH3NH3+ in CH3NH3PbX3 (X = Cl, Br, I) Hybrid Perovskites: A Vibrational Spectroscopic Study

(2016) Ralf G. Niemann et al.   Journal of Physical Chemistry C

How Lead Halide Complex Chemistry Dictates the Composition of Mixed Halide Perovskites

(2016) Seog Joon Yoon et al.   Journal of Physical Chemistry Letters

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Molecular Origin of Properties of Organic–Inorganic Hybrid Perovskites: The Big Picture from Small Clusters

(2016) Hong Fang et al.   Journal of Physical Chemistry Letters

Band Gaps of the Lead-Free Halide Double Perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from Theory and Experiment

(2016) Marina R. Filip et al.   Journal of Physical Chemistry Letters

Is CH3NH3PbI3 Polar?

(2016) Sharada G et al.   Journal of Physical Chemistry Letters

Experimental and theoretical optical properties of methylammonium lead halide perovskites

(2016) Aurélien M. A. Leguy et al.   Nanoscale

Graded bandgap perovskite solar cells

(2016) Onur Ergen et al.   NATURE MATERIALS

Optical constants of CH_3NH_3PbBr_3 perovskite thin films measured by spectroscopic ellipsometry

(2016) Mohd Sharizal Alias et al.   OPTICS EXPRESS

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

(2016) Simone Meloni et al.   Nature Communications

Tunable bandgap in hybrid perovskite CH3NH3Pb(Br3−yXy) single crystals and photodetector applications

(2016) L. Wang et al.   AIP Advances

Optical analysis of CH3NH3SnxPb1−xI3 absorbers: a roadmap for perovskite-on-perovskite tandem solar cells

(2016) Miguel Anaya et al.   Journal of Materials Chemistry A

Valence and conduction band tuning in halide perovskites for solar cell applications

(2016) Simone Meloni et al.   Journal of Materials Chemistry A

Light-Induced Phase Segregation in Halide-Perovskite Absorbers

(2016) Daniel J. Slotcavage et al.   ACS Energy Letters

CsPbIBr2 Perovskite Solar Cell by Spray-Assisted Deposition

(2016) Cho Fai Jonathan Lau et al.   ACS Energy Letters

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

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

Toward Lead-Free Perovskite Solar Cells

(2016) Feliciano Giustino et al.   ACS Energy Letters

The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3

(2016) June Ho Lee et al.   Scientific Reports

Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

(2016) P. S. Whitfield et al.   Scientific Reports

Establishing the limits of efficiency of perovskite solar cells from first principles modeling

(2016) Oscar Grånäs et al.   Scientific Reports

Electronic structure of organometal halide perovskite CH3NH3BiI3 and optical absorption extending to infrared region

(2016) H. X. Zhu et al.   Scientific Reports

Tuning Perovskite Morphology by Polymer Additive for High Efficiency Solar Cell

(2015) Chun-Yu Chang et al.   ACS Applied Materials & Interfaces

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K

(2015) Mark T. Weller et al.   CHEMICAL COMMUNICATIONS

Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

(2015) Jung-Hoon Lee et al.   CHEMICAL COMMUNICATIONS

Reversible Hydration of CH3NH3PbI3 in Films, Single Crystals, and Solar Cells

(2015) Aurélien M. A. Leguy et al.   CHEMISTRY OF MATERIALS

Nature of the band gap of halide perovskites ABX3 (A = CH3NH3, Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations

(2015) Ye Yuan et al.   Chinese Physics B

Direct observation of an inhomogeneous chlorine distribution in CH3NH3PbI3−xClx layers: surface depletion and interface enrichment

(2015) David E. Starr et al.   Energy & Environmental Science

Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine'sσhole

(2015) Arpita Varadwaj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Texture of MAPbI3 Layers Assisted by Chloride on Flat TiO2 Substrates

(2015) Giovanna Pellegrino et al.   Journal of Physical Chemistry C

Organic–Inorganic Hybrid Lead Iodide Perovskite Featuring Zero Dipole Moment Guanidinium Cations: A Theoretical Analysis

(2015) Giacomo Giorgi et al.   Journal of Physical Chemistry C

Impact of Anionic Br– Substitution on Open Circuit Voltage in Lead Free Perovskite (CsSnI3-xBrx) Solar Cells

(2015) Dharani Sabba et al.   Journal of Physical Chemistry C

Ferroelectricity of CH3NH3PbI3 Perovskite

(2015) Zhen Fan et al.   Journal of Physical Chemistry Letters

Polarization Switching and Light-Enhanced Piezoelectricity in Lead Halide Perovskites

(2015) Mariona Coll et al.   Journal of Physical Chemistry Letters

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

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

First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers

(2015) Jun Haruyama et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning the Optical Properties of Cesium Lead Halide Perovskite Nanocrystals by Anion Exchange Reactions

(2015) Quinten A. Akkerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites

(2015) Carolin M. Sutter-Fella et al.   NANO LETTERS

Chloride Incorporation Process in CH3NH3PbI3–xClx Perovskites via Nanoscale Bandgap Maps

(2015) Jungseok Chae et al.   NANO LETTERS

Efficient Excitonic Photoluminescence in Direct and Indirect Band Gap Monolayer MoS2

(2015) A. Steinhoff et al.   NANO LETTERS

Under the spotlight: The organic–inorganic hybrid halide perovskite for optoelectronic applications

(2015) Qi Chen et al.   Nano Today

Compositional engineering of perovskite materials for high-performance solar cells

(2015) Nam Joong Jeon et al.   NATURE

Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine

(2015) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

(2015) W. S. Yang et al.   SCIENCE

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

(2015) Carlo Motta et al.   Nature Communications

The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells

(2015) Aurelien M. A. Leguy et al.   Nature Communications

The expanding world of hybrid perovskites: materials properties and emerging applications

(2015) Sarah Brittman et al.   MRS Communications

Inorganic caesium lead iodide perovskite solar cells

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

Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation

(2014) Mulmudi Hemant Kumar et al.   ADVANCED MATERIALS

Chloride in Lead Chloride-Derived Organo-Metal Halides for Perovskite-Absorber Solar Cells

(2014) Eva L. Unger et al.   CHEMISTRY OF MATERIALS

Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells

(2014) Giles E. Eperon et al.   Energy & Environmental Science

Cation Role in Structural and Electronic Properties of 3D Organic–Inorganic Halide Perovskites: A DFT Analysis

(2014) Giacomo Giorgi et al.   Journal of Physical Chemistry C

Hybrid Lead Halide Iodide and Lead Halide Bromide in Efficient Hole Conductor Free Perovskite Solar Cell

(2014) Sigalit Aharon et al.   Journal of Physical Chemistry C

Emergence of Hysteresis and Transient Ferroelectric Response in Organo-Lead Halide Perovskite Solar Cells

(2014) Hsin-Wei Chen et al.   Journal of Physical Chemistry Letters

Direct Observation of Ferroelectric Domains in Solution-Processed CH3NH3PbI3 Perovskite Thin Films

(2014) Yasemin Kutes et al.   Journal of Physical Chemistry Letters

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance

(2014) Stefaan De Wolf et al.   Journal of Physical Chemistry Letters

Spotlights on Recent JACS Publications

(2014) ACS Contributing Correspondents   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organometal Halide Perovskites for Transformative Photovoltaics

(2014) Prashant V. Kamat   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

The light and shade of perovskite solar cells

(2014) Michael Grätzel   NATURE MATERIALS

Lead-free solid-state organic–inorganic halide perovskite solar cells

(2014) Feng Hao et al.   Nature Photonics

Band filling with free charge carriers in organometal halide perovskites

(2014) Joseph S. Manser et al.   Nature Photonics

The emergence of perovskite solar cells

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

Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers

(2014) Federico Brivio et al.   PHYSICAL REVIEW B

Optical Absorption and Visible Photoluminescence from Thin Films of Silicon Phthalocyanine Derivatives

(2014) Arturo Gómez et al.   Materials

Energy barrier at the N719-dye/CsSnI3 interface for photogenerated holes in dye-sensitized solar cells

(2014) Jin Zhang et al.   Scientific Reports

Bandgap calculations and trends of organometal halide perovskites

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

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

(2014) Jarvist M. Frost et al.   APL Materials

MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties

(2013) Silvia Colella et al.   CHEMISTRY OF MATERIALS

Crystal Growth of the Perovskite Semiconductor CsPbBr3: A New Material for High-Energy Radiation Detection

(2013) Constantinos C. Stoumpos et al.   CRYSTAL GROWTH & DESIGN

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

First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications

(2013) Edoardo Mosconi et al.   Journal of Physical Chemistry C

Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework

(2013) Domenico Di Sante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Jun Hong Noh et al.   NANO LETTERS

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

(2013) Ilya Grinberg et al.   NATURE

Sequential deposition as a route to high-performance perovskite-sensitized solar cells

(2013) Julian Burschka et al.   NATURE

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) S. D. Stranks et al.   SCIENCE

Mind the gap!

(2013) Jean-Luc Bredas   Materials Horizons

Schottky solar cells based on CsSnI3 thin-films

(2012) Zhuo Chen et al.   APPLIED PHYSICS LETTERS

Computational screening of perovskite metal oxides for optimal solar light capture

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

Fluorine in health care: Organofluorine containing blockbuster drugs

(2010) David O’Hagan   JOURNAL OF FLUORINE CHEMISTRY

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of semiconductor band gaps with the M06-L density functional

(2009) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

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

Overview on the history of organofluorine chemistry from the viewpoint of material industry

(2009) Takashi OKAZOE   PROCEEDINGS OF THE JAPAN ACADEMY SERIES B-PHYSICAL AND BIOLOGICAL SCIENCES

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Combined experimental and theoretical investigation of optical, structural, and electronic properties ofCH3NH3SnX3thin films(X=Cl,Br)

(2008) Fabio Chiarella et al.   PHYSICAL REVIEW B

Importance of the band gap energy and flat band potential for application of modified TiO2 photoanodes in water photolysis

(2007) M. Radecka et al.   JOURNAL OF POWER SOURCES