Direct observation of an inhomogeneous chlorine distribution in CH 3 NH 3 PbI 3−x Cl x layers: surface depletion and interface enrichment
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journal
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January 2015 |
Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study
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January 2017 |
Non-Born−Oppenheimer Molecular Dynamics
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February 2006 |
Role of phase composition for electronic states in CH 3 NH 3 PbI 3 prepared from CH 3 NH 3 I/PbCl 2 solution
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June 2015 |
Light-induced annihilation of Frenkel defects in organo-lead halide perovskites
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January 2016 |
Influence of Surface Termination on the Energy Level Alignment at the CH 3 NH 3 PbI 3 Perovskite/C60 Interface
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January 2017 |
Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells
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April 2018 |
Structures and Electronic Properties of Different CH3NH3PbI3/TiO2 Interface: A First-Principles Study
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February 2016 |
Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces
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April 2015 |
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics
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May 2017 |
High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites
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December 2013 |
Passivation in perovskite solar cells: A review
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March 2018 |
Defect Tolerance in Methylammonium Lead Triiodide Perovskite
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July 2016 |
Halide perovskite materials for solar cells: a theoretical review
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January 2015 |
Materials Processing Routes to Trap-Free Halide Perovskites
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October 2014 |
Anisotropic and Ultralow Phonon Thermal Transport in Organic-Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency
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May 2016 |
Correlated electron–hole plasma in organometal perovskites
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September 2014 |
Charge Separation and Recombination in Two-Dimensional MoS 2 /WS 2 : Time-Domain ab Initio Modeling
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November 2016 |
Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory
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January 2007 |
Recombination via point defects and their complexes in solar silicon
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October 2012 |
Role of Nonradiative Defects and Environmental Oxygen on Exciton Recombination Processes in CsPbBr 3 Perovskite Nanocrystals
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May 2017 |
Beneficial Effects of PbI 2 Incorporated in Organo-Lead Halide Perovskite Solar Cells
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December 2015 |
Covalently Connecting Crystal Grains with Polyvinylammonium Carbochain Backbone To Suppress Grain Boundaries for Long-Term Stable Perovskite Solar Cells
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February 2017 |
Why Chemical Vapor Deposition Grown MoS 2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis
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May 2018 |
Moderate Humidity Delays Electron–Hole Recombination in Hybrid Organic–Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments
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August 2016 |
Symmetry Breaking at MAPbI 3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis
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March 2019 |
Guanidinium: A Route to Enhanced Carrier Lifetime and Open-Circuit Voltage in Hybrid Perovskite Solar Cells
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January 2016 |
Self-formed grain boundary healing layer for highly efficient CH3NH3PbI3 perovskite solar cells
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June 2016 |
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID
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March 2016 |
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting
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May 2014 |
Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy
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October 2018 |
Grain-Size-Limited Mobility in Methylammonium Lead Iodide Perovskite Thin Films
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August 2016 |
Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots
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February 2015 |
The Role of Trap-assisted Recombination in Luminescent Properties of Organometal Halide CH3NH3PbBr3 Perovskite Films and Quantum Dots
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June 2016 |
Charge selective contacts, mobile ions and anomalous hysteresis in organic–inorganic perovskite solar cells
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January 2015 |
Role of Lead Vacancies for Optoelectronic Properties of Lead-Halide Perovskites
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December 2017 |
The role of grain boundaries in perovskite solar cells
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March 2018 |
The Role of Oxygen in the Degradation of Methylammonium Lead Trihalide Perovskite Photoactive Layers
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May 2015 |
Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
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December 2014 |
Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis
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February 2019 |
Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study
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May 2017 |
Dynamics of the Photoexcited Electron at the Chromophore–Semiconductor Interface
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February 2008 |
Crossing Classified and Corrected Fewest Switches Surface Hopping
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July 2018 |
Carrier Diffusion Lengths in Hybrid Perovskites: Processing, Composition, Aging, and Surface Passivation Effects
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July 2016 |
Halide Composition Controls Electron–Hole Recombination in Cesium–Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study
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March 2018 |
Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH 3 NH 3 PbI 3 Perovskite by Time-Domain Atomistic Simulation
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March 2016 |
Observation of Enhanced Hole Extraction in Br Concentration Gradient Perovskite Materials
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August 2016 |
Origin of High Electronic Quality in Structurally Disordered CH 3 NH 3 PbI 3 and the Passivation Effect of Cl and O at Grain Boundaries
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April 2015 |
The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite
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March 2014 |
Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation
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January 2015 |
Recombination in Perovskite Solar Cells: Significance of Grain Boundaries, Interface Traps, and Defect Ions
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journal
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April 2017 |
Research Update: Recombination and open-circuit voltage in lead-halide perovskites
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October 2018 |
Defects in perovskite-halides and their effects in solar cells
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October 2016 |
Carrier trapping and recombination: the role of defect physics in enhancing the open circuit voltage of metal halide perovskite solar cells
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January 2016 |
Long Carrier Lifetimes in PbI 2 -Rich Perovskites Rationalized by Ab Initio Nonadiabatic Molecular Dynamics
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July 2018 |
Understanding Detrimental and Beneficial Grain Boundary Effects in Halide Perovskites
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October 2018 |
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
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January 2011 |
Iodine Vacancy Redistribution in Organic-Inorganic Halide Perovskite Films and Resistive Switching Effects
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June 2017 |
Multiple Exciton Generation and Recombination Dynamics in Small Si and CdSe Quantum Dots: An Ab Initio Time-Domain Study
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January 2012 |
The chemical origin of the p-type and n-type doping effects in the hybrid methylammonium–lead iodide (MAPbI 3 ) perovskite solar cells
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January 2015 |
Enhanced Photoluminescence and Solar Cell Performance via Lewis Base Passivation of Organic–Inorganic Lead Halide Perovskites
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September 2014 |
Ion Migration Heals Trapping Centers in CH 3 NH 3 PbBr 3 Perovskite
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August 2017 |
Unravelling the Effects of A-Site Cations on Nonradiative Electron–Hole Recombination in Lead Bromide Perovskites: Time-Domain ab Initio Analysis
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August 2018 |
What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation
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November 2014 |
Unusual defect physics in CH 3 NH 3 PbI 3 perovskite solar cell absorber
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February 2014 |
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
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May 2015 |
What Makes the Photocatalytic CO 2 Reduction on N-Doped Ta 2 O 5 Efficient: Insights from Nonadiabatic Molecular Dynamics
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August 2015 |
Surface Properties of CH 3 NH 3 PbI 3 for Perovskite Solar Cells
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February 2016 |
Terahertz Conductivity within Colloidal CsPbBr 3 Perovskite Nanocrystals: Remarkably High Carrier Mobilities and Large Diffusion Lengths
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July 2016 |
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
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March 2014 |
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis
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March 2018 |
Defect Engineering of Grain Boundaries in Lead-Free Halide Double Perovskites for Better Optoelectronic Performance
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January 2019 |
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
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October 2013 |
Mesoporous Silica Particles Integrated with All-Inorganic CsPbBr 3 Perovskite Quantum-Dot Nanocomposites (MP-PQDs) with High Stability and Wide Color Gamut Used for Backlight Display
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May 2016 |
High-Quality Mixed-Organic-Cation Perovskites from a Phase-Pure Non-stoichiometric Intermediate (FAI) 1− x -PbI 2 for Solar Cells
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July 2015 |
Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites
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October 2016 |
Interface engineering of highly efficient perovskite solar cells
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July 2014 |
Calculation studies on point defects in perovskite solar cells
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January 2017 |
Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations
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July 2014 |
Entropic stabilization of mixed A-cation ABX 3 metal halide perovskites for high performance perovskite solar cells
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January 2016 |
Bistable Amphoteric Native Defect Model of Perovskite Photovoltaics
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June 2018 |
Discovering lead-free perovskite solar materials with a split-anion approach
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January 2016 |
Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis
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journal
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February 2018 |
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots
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May 2013 |
Effect of surface composition on electronic properties of methylammonium lead iodide perovskite
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September 2015 |
Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency
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May 2013 |
Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH 3 NH 3 PbI 3
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June 2016 |
Molecular Origins of Defects in Organohalide Perovskites and Their Influence on Charge Carrier Dynamics
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June 2016 |
Perovskites for Photovoltaics in the Spotlight: Photoinduced Physical Changes and Their Implications
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journal
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January 2016 |
Single-crystal-like optoelectronic-properties of MAPbI 3 perovskite polycrystalline thin films
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January 2018 |
Spinor Dynamics in Pristine and Mn 2+ -Doped CsPbBr 3 NC: Role of Spin–Orbit Coupling in Ground- and Excited-State Dynamics
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journal
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October 2018 |
High Defect Tolerance in Lead Halide Perovskite CsPbBr 3
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January 2017 |
MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties
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journal
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November 2013 |
A Simple Solution to the Trivial Crossing Problem in Surface Hopping
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January 2014 |
Formation of a passivating CH 3 NH 3 PbI 3 /PbI 2 interface during moderate heating of CH 3 NH 3 PbI 3 layers
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October 2013 |
Chemical Reaction Dynamics Beyond the Born-Oppenheimer Approximation
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October 1998 |
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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December 2012 |
Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
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January 2016 |
Benefit of Grain Boundaries in Organic–Inorganic Halide Planar Perovskite Solar Cells
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February 2015 |
Benign Interfacial Iodine Vacancies in Perovskite Solar Cells
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March 2017 |
Asymmetry in the Electron and Hole Transfer at a Polymer–Carbon Nanotube Heterojunction
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May 2014 |
Hole blocking PbI 2 /CH 3 NH 3 PbI 3 interface: Hole blocking PbI 2 /CH 3 NH 3 PbI 3 interface
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July 2014 |
Research progress of perovskite materials in photocatalysis- and photovoltaics-related energy conversion and environmental treatment
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January 2015 |
High-Efficiency Nanostructured Silicon Solar Cells on a Large Scale Realized Through the Suppression of Recombination Channels
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September 2014 |
Defect Passivation for Red Perovskite Light-Emitting Diodes with Improved Brightness and Stability
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December 2018 |
First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues
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August 2018 |
Identifying and suppressing interfacial recombination to achieve high open-circuit voltage in perovskite solar cells
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January 2017 |
Spectral and Dynamical Properties of Single Excitons, Biexcitons, and Trions in Cesium–Lead-Halide Perovskite Quantum Dots
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March 2016 |
Electron dynamics at surfaces
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January 1995 |
Chlorine Incorporation in the CH 3 NH 3 PbI 3 Perovskite: Small Concentration, Big Effect
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September 2016 |
High efficiency methylammonium lead triiodide perovskite solar cells: the relevance of non-stoichiometric precursors
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January 2015 |
Mixed quantum-classical equilibrium
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March 2005 |
Non-adiabatic molecular dynamics with ΔSCF excited states
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November 2018 |
Dopants Control Electron–Hole Recombination at Perovskite–TiO 2 Interfaces: Ab Initio Time-Domain Study
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October 2015 |
Halide-Dependent Electronic Structure of Organolead Perovskite Materials
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June 2015 |
Subspace Surface Hopping with Size-Independent Dynamics
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January 2019 |
Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping
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May 2011 |
Deep level trapped defect analysis in CH 3 NH 3 PbI 3 perovskite solar cells by deep level transient spectroscopy
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Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
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January 2014 |
Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH 3 NH 3 PbI 3
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October 2014 |
Highly Luminescent Cesium Lead Halide Perovskite Nanocrystals with Tunable Composition and Thickness by Ultrasonication
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September 2016 |
Decoherence-induced surface hopping
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December 2012 |
Bulk heterojunction perovskite–PCBM solar cells with high fill factor
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February 2016 |
Superoxide/Peroxide Chemistry Extends Charge Carriers’ Lifetime but Undermines Chemical Stability of CH 3 NH 3 PbI 3 Exposed to Oxygen: Time-Domain ab Initio Analysis
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journal
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March 2019 |
Role of the chemical substitution on the structural and luminescence properties of the mixed halide perovskite thin MAPbI3−xBrx (0 ≤ x ≤ 1) films
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May 2016 |
BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
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June 2004 |
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
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Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO 2 Semiconductors
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July 2003 |
Increased Lattice Stiffness Suppresses Nonradiative Charge Recombination in MAPbI 3 Doped with Larger Cations: Time-Domain Ab Initio Analysis
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Nonradiative Losses in Metal Halide Perovskites
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June 2017 |
Solvent-free, mechanochemical syntheses of bulk trihalide perovskites and their nanoparticles
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January 2017 |
Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite
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October 2018 |
Lead Vacancy Can Explain the Suppressed Nonradiative Electron–Hole Recombination in FAPbI 3 Perovskite under Iodine-Rich Conditions: A Time-Domain Ab Initio Study
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October 2018 |
A fluorene-terminated hole-transporting material for highly efficient and stable perovskite solar cells
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July 2018 |
Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis
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October 2015 |
The identification and characterization of defect states in hybrid organic–inorganic perovskite photovoltaics
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January 2015 |
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
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November 2013 |
Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH 3 NH 3 PbBr 3 Perovskite: Time-Domain Ab Initio Analysis
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November 2017 |
Giant switchable photovoltaic effect in organometal trihalide perovskite devices
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December 2014 |
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics
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September 2018 |
Ab Initio Analysis of Auger-Assisted Electron Transfer
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Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
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October 2013 |
Termination Dependence of Tetragonal CH 3 NH 3 PbI 3 Surfaces for Perovskite Solar Cells
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August 2014 |
Real-Time Atomistic Dynamics of Energy Flow in an STM Setup: Revealing the Mechanism of Current-Induced Molecular Emission
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June 2018 |
Tin-Based Multiple Quantum Well Perovskites for Light-Emitting Diodes with Improved Stability
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January 2019 |
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications
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August 2013 |
Efficient planar heterojunction perovskite solar cells by vapour deposition
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September 2013 |
Strong Interaction at the Perovskite/TiO 2 Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study
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February 2017 |
Controllable Self-Induced Passivation of Hybrid Lead Iodide Perovskites toward High Performance Solar Cells
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June 2014 |
Plasmon-Mediated Electron Injection from Au Nanorods into MoS2: Traditional versus Photoexcitation Mechanism
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May 2018 |
Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water
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June 2015 |
Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error
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April 2015 |
Universal Approach toward Hysteresis-Free Perovskite Solar Cell via Defect Engineering
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January 2018 |
Multiple excitons and the electron–phonon bottleneck in semiconductor quantum dots: An ab initio perspective
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Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain ab Initio Studies
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Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots
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Self-regulation of charged defect compensation and formation energy pinning in semiconductors
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November 2015 |
Role of Chloride in the Morphological Evolution of Organo-Lead Halide Perovskite Thin Films
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Recent Progress in Surface Hopping: 2011–2015
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Understanding the physical properties of hybrid perovskites for photovoltaic applications
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Enhanced TiO 2 /MAPbI 3 Electronic Coupling by Interface Modification with PbI 2
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May 2016 |
Nonlinear Carrier Interactions in Lead Halide Perovskites and the Role of Defects
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October 2016 |
CH 3 NH 3 Sn x Pb (1– x ) I 3 Perovskite Solar Cells Covering up to 1060 nm
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Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics
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October 2017 |
Ferroelectric Alignment of Organic Cations Inhibits Nonradiative Electron–Hole Recombination in Hybrid Perovskites: Ab Initio Nonadiabatic Molecular Dynamics
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Molecular dynamics with electronic transitions
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Theory of solar energy materials
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A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn
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January 2015 |
Efficient luminescent solar cells based on tailored mixed-cation perovskites
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January 2016 |
The Role of Chlorine in the Formation Process of “CH 3 NH 3 PbI 3-x Cl x ” Perovskite
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September 2014 |
Origin and elimination of photocurrent hysteresis by fullerene passivation in CH3NH3PbI3 planar heterojunction solar cells
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December 2014 |
Nonadiabatic charge dynamics in novel solar cell materials: Nonadiabatic charge dynamics in novel solar cell materials
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First-Principles Investigation of the TiO 2 /Organohalide Perovskites Interface: The Role of Interfacial Chlorine
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High-Temperature Photoluminescence of CsPbX 3 (X = Cl, Br, I) Nanocrystals
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Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
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June 2017 |
Is Excess PbI 2 Beneficial for Perovskite Solar Cell Performance?
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January 2016 |
Efficient carrier transport in halide perovskites: theoretical perspectives
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Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
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Nonadiabatic Car-Parrinello Molecular Dynamics
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Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites
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Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells
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Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS 2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
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Efficient Carrier Separation and Intriguing Switching of Bound Charges in Inorganic–Organic Lead Halide Solar Cells
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June 2015 |