Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic-Inorganic Perovskites

Article Chemistry, Physical

Passivation of Hematite by a Semiconducting Overlayer Reduces Charge Recombination: An Insight from Nonadiabatic Molecular Dynamics

Hua Wang et al.

Summary: Compared to the bare Fe2O3 (0001) surface, an alpha-Ga2O3 overlayer reduces surface states and suppresses charge recombination, resulting in a cathodic shift in the onset potential for water oxidation.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

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Article Chemistry, Physical

Atomic Model for Alkali Metal-Doped Tin-Lead Mixed Perovskites: Insight from Quantum Dynamics

Run Long et al.

Summary: Defects such as metal vacancies deteriorate the photoelectric properties of metal halide perovskites. Alkali metal dopants have been shown to improve the performance of mixed tin-lead perovskites. Tin vacancies produce iodine trimers and cause rapid electron-hole recombination, but alkali metal additives eliminate trap states and decelerate charge recombination, enhancing the defect tolerance of tin-lead mixed perovskites.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

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Article Chemistry, Physical

Spin-Orbit Coupling Notably Retards Non-radiative Electron-Hole Recombination in Methylammonium Lead Triiodide Perovskites

Haoran Lu et al.

Summary: The giant spin-orbit coupling (SOC) of lead significantly prolongs the charge carrier lifetimes of lead halide perovskites (LHPs). It is revealed that SOC reduces the non-radiative electron-hole recombination by decreasing the non-adiabatic coupling primarily through reshaping the electron and hole wave functions. Additionally, SOC causes spin mismatch and further decreases the non-adiabatic coupling. The presence of SOC extends the charge carrier lifetime in LHPs by approximately three times compared to the absence of SOC. This study provides fundamental understanding of how SOC minimizes non-radiative charge and energy losses in LHPs.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

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Article Chemistry, Multidisciplinary

Rapid Interlayer Charge Separation and Extended Carrier Lifetimes due to Spontaneous Symmetry Breaking in Organic and Mixed Organic-Inorganic Dion-Jacobson Perovskites

Ran Shi et al.

Summary: By doping complementary cations into 2D layered metal halide perovskites, spontaneous charge separation can be accelerated and charge recombination can be slowed down, resulting in improved photovoltaic performance. Using ab initio nonadiabatic molecular dynamics combined with time-dependent density functional theory, it was found that cesium doping broadens the bandgap and breaks structural symmetry, leading to accelerated charge separation and increased charge carrier lifetime. These findings provide guidelines for future material discovery and perovskite solar cell design.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

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Article Chemistry, Physical

Efficient passivation of DY center in CH3NH3PbBr3 by chlorine: Quantum molecular dynamics

Ran Shi et al.

Summary: Doping MAPbBr(3) with bismuth accelerates nonradiative recombination but may shorten excited-state lifetimes. Passivating the DY- center with chlorine eliminates trap states, leading to longer carrier lifetimes.

NANO RESEARCH (2022)

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Article Multidisciplinary Sciences

Conformal quantum dot-SnO2 layers as electron transporters for efficient perovskite solar cells

Minjin Kim et al.

Summary: The study replaced the commonly used mesoporous titanium dioxide electron transport layer with a thin layer of polyacrylic acid-stabilized tin(IV) oxide quantum dots, which improved the efficiency and stability of perovskite solar cells and enabled successful scaling up of PSCs production.

SCIENCE (2022)

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Article Chemistry, Physical

Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

Sraddha Agrawal et al.

Summary: Graphitic carbon nitride (GCN) doped with oxygen and boron was studied for photocatalytic applications. The simulations showed improved visible light absorption range and shortened nonradiative lifetimes in the doped systems compared to pristine GCN. Among the doped systems, boron doped at a carbon (B-C-GCN) showed the most promising performance in photocatalysis. The study provides insight into the influence of dopants on the quantum dynamics processes and guides the design of high-performance photocatalytic devices.

JOURNAL OF CHEMICAL PHYSICS (2022)

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Article Chemistry, Physical

Collective Motion Improves the Stability and Charge Carrier Lifetimeof Metal Halide Perovskites: A Phonon-Resolved NonadiabaticMolecular Dynamics Study

Haoran Lu et al.

Summary: By implementing a novel algorithm, this study demonstrates for the first time that the collective motion between Cs atoms and inorganic octahedra can delay nonradiative recombination. Cs atoms can respond to the motion of other atoms and maintain the perovskite structure, decreasing nonadiabatic coupling and charge recombination. On the other hand, when the normal modes of Cs atoms are constrained, the perovskite becomes unstable and accelerates charge recombination.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Chemistry, Physical

Ag-Bi Charge Redistribution Creates Deep Traps in Defective Cs2AgBiBr6: Machine Learning Analysis of Density Functional Theory

Dongyu Liu et al.

Summary: Lead-free double perovskites have low efficiencies due to defects that act as charge recombination centers. By applying unsupervised machine learning, it was found that Br vacancies create deep hole traps, and doping with In can maintain shallow traps.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Chemistry, Physical

Understanding Competitive Photo-Induced Molecular OxygenDissociation and Desorption Dynamics atop a Reduced RutileTiO2(110) Surface: A Time-Domain Ab Initio Study

Cheng Cheng et al.

Summary: This study investigates the photo-induced dissociation and desorption processes of O2 on the reduced rutile TiO2(110) surface using time-domain density functional theory and nonadiabatic molecular dynamics simulations. The results show that O2 exhibits three distinct adsorption positions on the surface, with O2 adsorbed at a bridge oxygen vacancy site being the most favorable for dissociation. The other two adsorption positions result in O2 desorption. By selecting appropriate transition metals, the positions of O2 antibonding orbitals can be manipulated to control O2 chemical reactions, allowing for the design of high-performance transition metal oxide catalysts.

ACS CATALYSIS (2022)

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Article Materials Science, Multidisciplinary

Self-trapping in solar cell hybrid inorganic-organic perovskite absorbers

Christian Tantardini et al.

Summary: In this study, the stability of small polarons in methylammonium lead iodide perovskite is investigated using density functional theory. It is found that the electron small polaron is unstable, while the hole small polaron is metastable at realistic operation temperatures. The hole polaron, with its close proximity to the conduction band and metastability, is expected to have a significant impact on charge-carrier recombination.

APPLIED MATERIALS TODAY (2022)

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Article Chemistry, Physical

Depleted Oxygen Defect State Enhancing Tungsten Trioxide Photocatalysis: A Quantum Dynamics Perspective

Cheng Cheng et al.

Summary: The study explores the influence of oxygen vacancies on transition metal oxide photocatalysts, revealing that oxygen vacancies suppress nonradiative electron-hole recombination and provide valuable insights for design.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Multidisciplinary Sciences

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

Arpan Kundu et al.

Summary: We carried out quantum simulations to study the physical properties of diamond-like amorphous carbon and found that quantum vibronic coupling is crucial for determining the electronic properties and has a moderate influence on the structural properties. Our calculations also highlight the notable influence of nuclear quantum effects on the electrical conduction mechanisms in this material.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2022)

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Article Multidisciplinary Sciences

Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface

Weibin Chu et al.

Summary: This study investigates the influence of nuclear quantum effects (NQEs) in the hydrogen bond network on the photoexcited charge transfer at the semiconductor/molecule interface. The results show a strong coupling between the quantum proton motion and the ultrafast charge dynamics, with the H-bond network enhancing the hole trapping ability of adsorbed methanol molecules.

SCIENCE ADVANCES (2022)

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Article Chemistry, Physical

Photoinduced small electron polarons generation and recombination in hematite

Cheng Cheng et al.

Summary: This study investigates the excited-state dynamics of small electron polarons in alpha-Fe2O3 using molecular dynamics simulations. The simulations reveal the formation and recombination processes of electron and hole polarons in alpha-Fe2O3 under different conditions. The findings provide fundamental insights into the behavior of polarons in transition metal oxides and can potentially guide the design of efficient photoanodes.

NPJ COMPUTATIONAL MATERIALS (2022)

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Article Chemistry, Physical

Great Influence of Organic Cation Motion on Charge Carrier Dynamics in Metal Halide Perovskite Unraveled by Unsupervised Machine Learning

Yulong Liu et al.

Summary: Unsupervised machine learning combined with time-dependent density functional theory reveals the significant influence of organic cation on the charge carrier lifetime of FAPbI3, by analyzing their mutual information between the geometric features and the nonadiabatic coupling and bandgap.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Chemistry, Multidisciplinary

Structural Disorder in Higher-Temperature Phases Increases Charge Carrier Lifetimes in Metal Halide Perovskites

Run Long et al.

Summary: Understanding the temperature-dependent dynamics of charge carriers is crucial for optimizing solar cells and optoelectronic devices. Anomalous increase in charge carrier lifetimes at elevated temperatures was observed in some metal halide perovskites. Using ab initio quantum dynamics simulation, the atomic mechanisms responsible for the increase in lifetime were identified, including the role of structural disorder and thermal fluctuations.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Chemistry, Inorganic & Nuclear

Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites

Juan Zhan et al.

Summary: This study presents a time-domain ab initio investigation of temperature dependent excited state dynamics in MAPbI(3), focusing on nuclear anharmonic effects. The research reveals the impact of coupled structural dynamics between the organic cations and inorganic framework on carrier relaxation and recombination in perovskite solar cells.

INORGANIC CHEMISTRY FRONTIERS (2022)

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Review Chemistry, Multidisciplinary

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Oleg Prezhdo

Summary: Rapid, far-from-equilibrium processes are crucial in modern technologies, and are studied experimentally with various spectroscopies that track system evolution in ultrafast timescales. Non-adiabatic molecular dynamics provides insights at the atomistic level that mimic time-resolved experiments, enabling a deeper understanding of complex systems and processes.

ACCOUNTS OF CHEMICAL RESEARCH (2021)

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Article Chemistry, Physical

Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

Weibin Chu et al.

Summary: A highly efficient and accurate method for numerical evaluation of nonadiabatic coupling in the Kohn-Sham representation with PAW pseudopotentials has been developed. It provides a significant improvement in accuracy without additional cost, compared to the current technique, and is much faster. The method simplifies NA evaluation in the core region, is robust to variations in the MD time step, and helps to maintain phase consistency of coupling.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

Spencer M. Mangan et al.

Summary: Using unsupervised machine learning on trajectories from a nonadiabatic molecular dynamics simulation with time-dependent Kohn-Sham density functional theory, we elucidated the structural parameters influencing nonradiative recombination in CsPbI3. The I-I-I angles between PbI6 octahedra and the Cs-I distance have the strongest impact on bandgap and nonadiabatic coupling, even though Cs does not contribute to electron and hole wave functions. The surprising finding that nonadiabatic coupling is most influenced by static properties suggests new insights into the process.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Multidisciplinary

Bright and Stable Light-Emitting Diodes Based on Perovskite Quantum Dots in Perovskite Matrix

Yuan Liu et al.

Summary: This study introduces a new type of perovskite quantum dots that remain stable in a thin layer of precursor solution and utilize strained QDs as nucleation centers to drive homogeneous crystallization. These new materials show suppressed Auger bi-exciton recombination and bright luminescence under high excitation, leading to primary red LEDs with significantly enhanced performance compared to control materials.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Chemistry, Multidisciplinary

Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites

Chuan-Jia Tong et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Physical

Correlating Phase Behavior with Photophysical Properties in Mixed-Cation Mixed-Halide Perovskite Thin Films

Claire Greenland et al.

ADVANCED ENERGY MATERIALS (2020)

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Article Chemistry, Physical

Charge-Carrier Trapping Dynamics in Bismuth-Doped Thin Films of MAPbBr3 Perovskite

Aleksander M. Ulatowski et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Oxidation Notably Accelerates Nonradiative Electron-Hole Recombination in MoS2 by Different Mechanisms: Time-Domain Ab Initio Analysis

Xiaoli Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

Guoqing Zhou et al.

ACS ENERGY LETTERS (2020)

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Article Chemistry, Multidisciplinary

Charge-Carrier Trapping and Radiative Recombination in Metal Halide Perovskite Semiconductors

Michael J. Trimpl et al.

ADVANCED FUNCTIONAL MATERIALS (2020)

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Article Chemistry, Physical

Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics Simulation

Jianfeng Su et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

Weibin Chu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Computer Science, Interdisciplinary Applications

sGDML: Constructing accurate and data efficient molecular force fields using machine learning

Stefan Chmiela et al.

COMPUTER PHYSICS COMMUNICATIONS (2019)

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Review Chemistry, Physical

The quantum nature of hydrogen

Wei Fang et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2019)

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Article Chemistry, Multidisciplinary

Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation

Fei Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Physical

The Rise of Perovskite Light-Emitting Diodes

Zhanhua Wei et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Multidisciplinary

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

Zhaosheng Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Physical

Hole Localization Inhibits Charge Recombination in Tin-Lead Mixed Perovskites: Time-Domain ab Initio Analysis

Ran Shi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Physical

Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures

Wei Li et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Physical

Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations

Wanghuai Zhou et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Physical

Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis

Yating Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Chemistry, Physical

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

C. L. Vaillant et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

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Article Computer Science, Interdisciplinary Applications

i-PI 2.0: A universal force engine for advanced molecular simulations

Venkat Kapil et al.

COMPUTER PHYSICS COMMUNICATIONS (2019)

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Article Chemistry, Multidisciplinary

Gradient Energy Band Driven High-Performance Self-Powered Perovskite/CdS Photodetector

Fengren Cao et al.

ADVANCED MATERIALS (2019)

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Review Chemistry, Multidisciplinary

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Basile F. E. Curchod et al.

CHEMICAL REVIEWS (2018)

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Article Chemistry, Physical

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Mariana Rossi et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Diffusion Enhancement in Highly Excited MAPbI(3) Perovskite Layers with Additives

Patrik Scajev et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

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Article Chemistry, Multidisciplinary

Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

Linqiu Li et al.

NANO LETTERS (2018)

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Review Chemistry, Multidisciplinary

Nuclear quantum effects enter the mainstream

Thomas E. Markland et al.

NATURE REVIEWS CHEMISTRY (2018)

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Article Chemistry, Physical

Direct Measurements of Carrier Transport in Polycrystalline Methylammonium Lead Iodide Perovskite Films with Transient Grating Spectroscopy

Dylan H. Arias et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

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Article Chemistry, Multidisciplinary

Dynamic Disorder Dominates Delocalization, Transport, and Recombination in Halide Perovskites

Kyle T. Munson et al.

CHEM (2018)

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Article Multidisciplinary Sciences

Communicating Two States in Perovskite Revealed by Time-Resolved Photoluminescence Spectroscopy

Yanwen Chen et al.

SCIENTIFIC REPORTS (2018)

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Article Chemistry, Physical

Time-Domain ab lnitio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite

Wei Li et al.

ACS ENERGY LETTERS (2018)

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Article Chemistry, Physical

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

Linqiu Li et al.

CHEMISTRY OF MATERIALS (2017)

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Article Chemistry, Physical

Methylammonium Lead Bromide Perovskite Light-Emitting Diodes by Chemical Vapor Deposition

Matthew R. Leyden et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

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Article Chemistry, Multidisciplinary

Directional Growth of Ultralong CsPbBr3 Perovskite Nanowires for High-Performance Photodetectors

Muhammad Shoaib et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Article Chemistry, Multidisciplinary

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

Rohit Prasanna et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Article Chemistry, Physical

First-Principles Prediction of a Stable Hexagonal Phase of CH3NH3PbI3

Arashdeep Singh Thind et al.

CHEMISTRY OF MATERIALS (2017)

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Article Chemistry, Physical

Nonradiative Electron-Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study

Run Long et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

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Article Chemistry, Physical

Recent Progress in Surface Hopping: 2011-2015

Linjun Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

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Article Chemistry, Multidisciplinary

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

Zhipeng Lian et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Article Chemistry, Multidisciplinary

Output Coupling of Perovskite Lasers from Embedded Nanoscale Plasmonic Waveguides

Yong Jun Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Article Multidisciplinary Sciences

Electron-phonon coupling in hybrid lead halide perovskites

Adam D. Wright et al.

NATURE COMMUNICATIONS (2016)

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Article Multidisciplinary Sciences

Advanced Raman Spectroscopy of Methylammonium Lead Iodide: Development of a Non-destructive Characterisation Methodology

Paul Pistor et al.

SCIENTIFIC REPORTS (2016)

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Article Chemistry, Multidisciplinary

Temperature-Dependent Charge-Carrier Dynamics in CH3NH3PbI3 Perovskite Thin Films

Rebecca L. Milot et al.

ADVANCED FUNCTIONAL MATERIALS (2015)

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Article Chemistry, Physical

Vibrational Properties of the Organic Inorganic Halide Perovskite CH3NH3PbI3 from Theory and Experiment: Factor Group Analysis, First-Principles Calculations, and Low-Temperature Infrared Spectra

Miguel A. Perez-Osorio et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

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Article Chemistry, Physical

Bright Visible-Infrared Light Emitting Diodes Based on Hybrid Halide Perovskite with Spiro-OMeTAD as a Hole-Injecting Layer

Oscar A. Jaramillo-Quintero et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Article Chemistry, Physical

CH3NH3PbCl3 Single Crystals: Inverse Temperature Crystallization and Visible-Blind UV-Photodetector

Giacomo Maculan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Article Multidisciplinary Sciences

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

Woon Seok Yang et al.

SCIENCE (2015)

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Article Multidisciplinary Sciences

Low-threshold amplified spontaneous emission and lasing from colloidal nanocrystals of caesium lead halide perovskites

Sergii Yakunin et al.

NATURE COMMUNICATIONS (2015)

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Article Chemistry, Multidisciplinary

High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites

Christian Wehrenfennig et al.

ADVANCED MATERIALS (2014)

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Article Chemistry, Multidisciplinary

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

Norman Pellet et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

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Article Chemistry, Physical

How to remove the spurious resonances from ring polymer molecular dynamics

Mariana Rossi et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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Article Chemistry, Physical

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

Alexey V. Akimov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Article Chemistry, Physical

The Raman Spectrum of the CH3NH3Pbl3 Hybrid Perovskite: Interplay of Theory and Experiment

Claudio Quarti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

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Article Chemistry, Physical

Thermally Activated Exciton Dissociation and Recombination Control the Carrier Dynamics in Organometal Halide Perovskite

Tom J. Savenije et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

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Article Chemistry, Multidisciplinary

Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps

Hikaru Oga et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

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Article Chemistry, Multidisciplinary

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

Anna Amat et al.

NANO LETTERS (2014)

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Review Chemistry, Physical

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Scott Habershon et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

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Article Chemistry, Physical

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

Alexey V. Akimov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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Article Chemistry, Physical

Persistent Electronic Coherence Despite Rapid Loss of Electron-Nuclear Correlation

Alexey V. Akimov et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

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Review Chemistry, Physical

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

Wolfgang Domcke et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)

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Article Chemistry, Physical

Decoherence-induced surface hopping

Heather M. Jaeger et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Chemistry, Physical

Perspective: Nonadiabatic dynamics theory

John C. Tully

JOURNAL OF CHEMICAL PHYSICS (2012)

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SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Martin Richter et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Article Multidisciplinary Sciences

Quantum nature of the hydrogen bond

Xin-Zheng Li et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

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Review Chemistry, Multidisciplinary

Nonadiabatic dynamics with trajectory surface hopping method

Mario Barbatti

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

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Article Chemistry, Physical

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

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

Akihiro Kojima et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

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Review Chemistry, Physical

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

G. A. Worth et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)

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Article Chemistry, Multidisciplinary

Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dot

Hideyuki Kamisaka et al.

NANO LETTERS (2006)

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Review Chemistry, Physical

Quantized hamilton dynamics

Oleg V. Prezhdo

THEORETICAL CHEMISTRY ACCOUNTS (2006)

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Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics

IR Craig et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Article Chemistry, Physical

Classical mapping for second-order quantized Hamiltonian dynamics

OV Prezhdo

JOURNAL OF CHEMICAL PHYSICS (2002)

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Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic-Inorganic Perovskites

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