Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation

Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications

(2018) Zewen Xiao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

(2017) Julia Wiktor et al.   Journal of Physical Chemistry Letters

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

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

Promises and challenges of perovskite solar cells

(2017) Juan-Pablo Correa-Baena et al.   SCIENCE

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

(2017) Woon Seok Yang et al.   SCIENCE

Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials

(2017) Zewen Xiao et al.   Advanced Energy Materials

Unlocking the Single-Domain Epitaxy of Halide Perovskites

(2017) Lili Wang et al.   Advanced Materials Interfaces

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

(2017) Zewen Xiao et al.   Materials Horizons

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

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

Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors

(2016) Constantinos C. Stoumpos et al.   CHEMISTRY OF MATERIALS

Tolerance Factors Revisited: Geometrically Designing the Ideal Environment for Perovskite Dopants

(2016) Ka Yi Tsui et al.   Journal of Physical Chemistry C

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

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

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

Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?

(2016) Thibaud Etienne et al.   Journal of Physical Chemistry Letters

Solution Synthesis Approach to Colloidal Cesium Lead Halide Perovskite Nanoplatelets with Monolayer-Level Thickness Control

(2016) Quinten A. Akkerman 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

Generalized colloidal synthesis of high-quality, two-dimensional cesium lead halide perovskite nanosheets and their applications in photodetectors

(2016) Longfei Lv et al.   Nanoscale

High-efficiency two-dimensional Ruddlesden–Popper perovskite solar cells

(2016) Hsinhan Tsai et al.   NATURE

Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis

(2016) Edoardo Mosconi 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

Pathways toward high-performance perovskite solar cells: review of recent advances in organo-metal halide perovskites for photovoltaic applications

(2016) Zhaoning Song et al.   Journal of Photonics for Energy

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties

(2016) Adam Jaffe et al.   ACS Central Science

Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties

(2016) Thomas M. Brenner et al.   Nature Reviews Materials

Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices

(2015) Mikaël Kepenekian et al.   ACS Nano

All-Inorganic Colloidal Perovskite Quantum Dots: A New Class of Lasing Materials with Favorable Characteristics

(2015) Yue Wang et al.   ADVANCED MATERIALS

Quantum Dot Light-Emitting Diodes Based on Inorganic Perovskite Cesium Lead Halides (CsPbX3)

(2015) Jizhong Song et al.   ADVANCED MATERIALS

Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation

(2015) Jon M. Azpiroz et al.   Energy & Environmental Science

Strain Tuning of Tin–Halide and Lead–Halide Perovskites: A First-Principles Atomic and Electronic Structure Study

(2015) Christopher Grote et al.   Journal of Physical Chemistry C

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites

(2015) Aron Walsh   Journal of Physical Chemistry C

Perovskite Solar Cells: Beyond Methylammonium Lead Iodide

(2015) Pablo P. Boix 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

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

Solution-Phase Synthesis of Cesium Lead Halide Perovskite Nanowires

(2015) Dandan Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perovskite solar cells: an emerging photovoltaic technology

(2015) Nam-Gyu Park   Materials Today

Vapor Phase Synthesis of Organometal Halide Perovskite Nanowires for Tunable Room-Temperature Nanolasers

(2015) Jun Xing et al.   NANO LETTERS

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

(2015) Fan Zheng et al.   NANO LETTERS

Metal-halide perovskites for photovoltaic and light-emitting devices

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

Photovoltaic performance and the energy landscape of CH3NH3PbI3

(2015) Yecheng Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An extended Tolerance Factor approach for organic–inorganic perovskites

(2015) Gregor Kieslich et al.   Chemical Science

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

(2015) Carlo Motta et al.   Nature Communications

Ionic transport in hybrid lead iodide perovskite solar cells

(2015) Christopher Eames et al.   Nature Communications

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

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

Halide perovskite materials for solar cells: a theoretical review

(2015) Wan-Jian Yin 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

Lead-free germanium iodide perovskite materials for photovoltaic applications

(2015) Thirumal Krishnamoorthy et al.   Journal of Materials Chemistry A

Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3

(2015) Keith T. Butler et al.   Materials Horizons

Charge carrier mobility in hybrid halide perovskites

(2015) Carlo Motta et al.   Scientific Reports

Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells

(2014) Filippo De Angelis   ACCOUNTS OF CHEMICAL RESEARCH

Low-Temperature Solution-Processed Perovskite Solar Cells with High Efficiency and Flexibility

(2014) Jingbi You et al.   ACS Nano

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

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

Near-band-edge optical responses of solution-processed organic–inorganic hybrid perovskite CH3NH3PbI3on mesoporous TiO2electrodes

(2014) Yasuhiro Yamada et al.   Applied Physics Express

Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber

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

Organohalide lead perovskites for photovoltaic applications

(2014) Peng Gao et al.   Energy & Environmental Science

The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite

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

Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations

(2014) David A. Egger et al.   Journal of Physical Chemistry Letters

Anomalous Band Gap Behavior in Mixed Sn and Pb Perovskites Enables Broadening of Absorption Spectrum in Solar Cells

(2014) Feng Hao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

(2014) I E Castelli et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting

(2014) Anna Amat et al.   NANO LETTERS

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

The emergence of perovskite solar cells

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

Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering

(2014) Christopher Grote et al.   PHYSICAL REVIEW B

GWquasiparticle band gap of the hybrid organic-inorganic perovskiteCH3NH3PbI3: Effect of spin-orbit interaction, semicore electrons, and self-consistency

(2014) Marina R. Filip et al.   PHYSICAL REVIEW B

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

(2014) Federico Brivio et al.   PHYSICAL REVIEW B

Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog

(2014) Gregor Kieslich et al.   Chemical Science

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

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

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

Depleted hole conductor-free lead halide iodide heterojunction solar cells

(2013) Waleed Abu Laban et al.   Energy & Environmental Science

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

Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell

(2013) Nam-Gyu Park   Journal of Physical Chemistry Letters

Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis

(2013) Giacomo Giorgi et al.   Journal of Physical Chemistry Letters

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications

(2013) Jacky Even et al.   Journal of Physical Chemistry Letters

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells

(2013) Henry J. Snaith   Journal of Physical Chemistry Letters

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

(2013) Jun Hong Noh et al.   NANO LETTERS

DFT andk·pmodelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells

(2013) Jacky Even et al.   Physica Status Solidi-Rapid Research Letters

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

(2013) Yun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

(2013) Li Lang et al.   PHYSICS LETTERS A

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

(2013) Federico Brivio et al.   APL Materials

Mesoscopic CH3NH3PbI3/TiO2 Heterojunction Solar Cells

(2012) Lioz Etgar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational screening of perovskite metal oxides for optimal solar light capture

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides

(2008) Ivo Borriello et al.   PHYSICAL REVIEW B

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

(2008) Fabio Chiarella et al.   PHYSICAL REVIEW B

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

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