Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

Phonon-Mediated Interlayer Charge Separation and Recombination in a MoSe2/WSe2 Heterostructure

(2021) Zilong Wang et al.   NANO LETTERS

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

(2021) Jaeki Jeong et al.   NATURE

Strain engineering and epitaxial stabilization of halide perovskites

(2020) Yimu Chen et al.   NATURE

Permanent Lattice Compression of Lead-Halide Perovskite for Persistently Enhanced Optoelectronic Properties

(2020) Karunakara Moorthy Boopathi et al.   ACS Energy Letters

Anti-correlation between Band gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics

(2020) Wei Li et al.   CHEMISTRY OF MATERIALS

Regulating strain in perovskite thin films through charge-transport layers

(2020) Ding-Jiang Xue et al.   Nature Communications

Pressure-Assisted Fabrication of Perovskite Solar Cells

(2020) O. V. Oyelade et al.   Scientific Reports

Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites

(2020) Loreta A. Muscarella et al.   ACS Energy Letters

Bidentate Lewis bases are preferred for passivation of MAPbI3 surfaces: A time-domain ab initio analysis

(2020) Jinlu He et al.   Nano Energy

Strain engineering in perovskite solar cells and its impacts on carrier dynamics

(2019) Cheng Zhu et al.   Nature Communications

Homogenized halides and alkali cation segregation in alloyed organic-inorganic perovskites

(2019) Juan-Pablo Correa-Baena et al.   SCIENCE

Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis

(2019) Yutong Wang et al.   Journal of Physical Chemistry Letters

Mixed Cs and FA Cations Slow Electron–Hole Recombination in FAPbI3 Perovskites by Time-Domain Ab Initio Study: Lattice Contraction versus Octahedral Tilting

(2019) Lu Qiao et al.   Journal of Physical Chemistry Letters

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites

(2019) Ji-Sang Park et al.   ACS Energy Letters

Unravelling the Effects of Pressure-Induced Suppressed Electron–Hole Recombination in CsPbBr3 Perovskite: Time-Domain ab Initio Analysis

(2019) Yutong Wang et al.   Journal of Physical Chemistry Letters

Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis

(2019) Lu Qiao et al.   Journal of Physical Chemistry Letters

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

(2019) Zhaosheng Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Minimizing non-radiative recombination losses in perovskite solar cells

(2019) Deying Luo et al.   Nature Reviews Materials

Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects

(2019) Lu Qiao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Impact of Atmosphere on the Local Luminescence Properties of Metal Halide Perovskite Grains

(2018) Roberto Brenes et al.   ADVANCED MATERIALS

Halide Composition Controls Electron–Hole Recombination in Cesium–Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study

(2018) Jinlu He et al.   Journal of Physical Chemistry Letters

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis

(2018) Lihong Liu et al.   Journal of Physical Chemistry Letters

Grain Boundaries Are Benign and Suppress Nonradiative Electron–Hole Recombination in Monolayer Black Phosphorus: A Time-Domain Ab Initio Study

(2018) Yaqing Wei et al.   Journal of Physical Chemistry Letters

A Review on Halide Perovskites as Color Conversion Layers in White Light Emitting Diode Applications

(2018) Tugrul Guner et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

A Facile Route to Cesium Lead Bromoiodide Perovskite Microcrystals and Their Potential Application as Sensors for Nitrophenol Explosives

(2017) Muhammad Aamir et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)

(2017) Ruo Xi Yang et al.   Journal of Physical Chemistry Letters

Donor–Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding

(2017) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics

(2017) Zhaohui Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

(2016) Linqiu Li et al.   CHEMISTRY OF MATERIALS

Light and oxygen induced degradation limits the operational stability of methylammonium lead triiodide perovskite solar cells

(2016) Daniel Bryant et al.   Energy & Environmental Science

Fabrication of Efficient Low-Bandgap Perovskite Solar Cells by Combining Formamidinium Tin Iodide with Methylammonium Lead Iodide

(2016) Weiqiang Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

(2016) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perovskite CH3NH3PbI3(Cl) Single Crystals: Rapid Solution Growth, Unparalleled Crystalline Quality, and Low Trap Density toward 108 cm–3

(2016) Zhipeng Lian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Output Coupling of Perovskite Lasers from Embedded Nanoscale Plasmonic Waveguides

(2016) Yong Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carrier Diffusion Lengths of over 500 nm in Lead-Free Perovskite CH3NH3SnI3 Films

(2016) Lin Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites

(2016) Aurélien M. A. Leguy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites

(2016) Lingping Kong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Photon recycling in lead iodide perovskite solar cells

(2016) L. M. Pazos-Outon et al.   SCIENCE

Dopants Control Electron–Hole Recombination at Perovskite–TiO2 Interfaces: Ab Initio Time-Domain Study

(2015) Run Long et al.   ACS Nano

What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics

(2015) Alexey V. Akimov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

All Solution-Processed Lead Halide Perovskite-BiVO4 Tandem Assembly for Photolytic Solar Fuels Production

(2015) Yong-Siou Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals

(2015) D. Shi et al.   SCIENCE

Enhanced Photoluminescence and Solar Cell Performance via Lewis Base Passivation of Organic–Inorganic Lead Halide Perovskites

(2014) Nakita K. Noel et al.   ACS Nano

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

(2014) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment

(2013) Claudio Quarti et al.   Journal of Physical Chemistry Letters

Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

(2013) Alexey V. Akimov et al.   Journal of Physical Chemistry Letters

Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots

(2013) Svetlana V. Kilina et al.   PHYSICAL REVIEW LETTERS

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

(2013) S. D. Stranks et al.   SCIENCE

Decoherence-induced surface hopping

(2012) Heather M. Jaeger et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study

(2012) Vitaly V. Chaban et al.   Journal of Physical Chemistry Letters

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites

(2012) M. M. Lee et al.   SCIENCE

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%

(2012) Hui-Seon Kim et al.   Scientific Reports

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

(2011) Sean A. Fischer et al.   JOURNAL OF CHEMICAL PHYSICS

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