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Efficient carrier transport in halide perovskites: theoretical perspectives

https://doi.org/10.1039/c4ta01198h
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells
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Thallium Chalcohalides for X-ray and γ-ray Detection
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Mesoscopic CH 3 NH 3 PbI 3 /TiO 2 Heterojunction Solar Cells
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First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
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Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications
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Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis
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Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
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Origin of ferroelectricity in perovskite oxides
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All-solid-state dye-sensitized solar cells with high efficiency
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Efficient planar heterojunction perovskite solar cells by vapour deposition
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Low-temperature processed meso-superstructured to thin-film perovskite solar cells
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Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications
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First-principles calculations for defects and impurities: Applications to III-nitrides
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
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First-principles study of native defects in TlBr: Carrier trapping, compensation, and polarization phemomenon
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First principles study of native defects in InI
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Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
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Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber
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Self-Consistent Equations Including Exchange and Correlation Effects
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Projector augmented-wave method
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Role of covalent bonding in the polarization of perovskite oxides: The case of KNbO3
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Dynamical atomic charges: The case of AB O 3 compounds
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Enhanced Born charge and proximity to ferroelectricity in thallium halides
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Enhanced Born charges in III-VII, IV-VII2 , and V-VII3 compounds
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Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations
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Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl 3 , CsSnBr 3 , and CsSnI 3
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Giant LO-TO splittings in perovskite ferroelectrics
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Generalized Gradient Approximation Made Simple
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Orbital-dependent density functionals: Theory and applications
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Thallium Bromide Nuclear Radiation Detector Development
inferredcites →https://doi.org/10.1126/science.1228604openalex-snapshot
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
inferredcites →https://doi.org/10.1126/science.1243167openalex-snapshot
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH 3 NH 3 PbI 3
inferredcites →https://doi.org/10.1126/science.1243982openalex-snapshot
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Unraveling the Heat- and Uv-Induced Degradation of Mixed Halide Perovskite Thin Films Via Surface Analysis Techniques
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Perovskite Materials: Solar Cell and Optoelectronic Applications
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Ab Initio and First Principles Studies of Halide Perovskites
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First‐Principles DFT Calculations for Perovskite Solar Cells
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Physical Properties Determined by Density Functional Theory
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High‐Performance Flexible Broadband Photodetector Based on Organolead Halide Perovskite
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Organometal Trihalide Perovskites with Intriguing Ferroelectric and Piezoelectric Properties
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Pb‐Based Halide Perovskites: Recent Advances in Photo(electro)catalytic Applications and Looking Beyond
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Inorganic Halide Perovskitoid TlPbI3 for Ionizing Radiation Detection
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First‐Principles Optimization of Out‐of‐Plane Charge Transport in Dion–Jacobson CsPbI3 Perovskites with π‐Conjugated Aromatic Spacers
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Structural Symmetry Impressing Carrier Dynamics of Halide Perovskite
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Phase Transition Induced Thermal Reversible Luminescent of Perovskite Quantum Dots Fibers
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Functional 2D Phases in Mixed Dimensional Perovskite Photovoltaics
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Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation
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Organolead Halide Perovskites for Low Operating Voltage Multilevel Resistive Switching
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Lead‐Free Organic–Inorganic Hybrid Perovskites for Photovoltaic Applications: Recent Advances and Perspectives
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Metal‐Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities
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Real‐Time Observation of Order‐Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites
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Bandgap Engineering of Stable Lead‐Free Oxide Double Perovskites for Photovoltaics
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Causes and Solutions of Recombination in Perovskite Solar Cells
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High‐Performance Solution‐Processed Organo‐Metal Halide Perovskite Unipolar Resistive Memory Devices in a Cross‐Bar Array Structure
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Versatile Defect Passivation Methods for Metal Halide Perovskite Materials and their Application to Light‐Emitting Devices
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Carbon Nanomaterials for Halide Perovskites‐Based Hybrid Photodetectors
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Optical Properties of Ion Accumulation Areas in MAPbX3 Single Crystals
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Hybrid Halide Perovskite‐Based Near‐Infrared Photodetectors and Imaging Arrays
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Theoretical Progress on the Relationship between the Structures and Properties of Perovskite Solar Cells
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Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH 3 NH 3 PbI 3 : Implications on Solar Cell Degradation and Choice of Electrode
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Exploring Transport Behavior in Hybrid Perovskites Solar Cells via Machine Learning Analysis of Environmental‐Dependent Impedance Spectroscopy
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N‐Type Surface Doping of MAPbI3 via Charge Transfer from Small Molecules
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Inverted Current–Voltage Hysteresis in Mixed Perovskite Solar Cells: Polarization, Energy Barriers, and Defect Recombination
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Stable Dynamics Performance and High Efficiency of ABX3‐Type Super‐Alkali Perovskites First Obtained by Introducing H5O2 Cation
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Optical absorption coefficient red shift effect of iodine vacancy in MAPbI3
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Density functional theory investigation of hypervalent iodine KICl2 passivation at PbI2 vacancy sites on the MAPbI3 surface
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Mechanistic understanding of vacancy formation and water interaction mitigation in hybrid perovskites
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The computational probing of carrier transport in MAPbI3−xClx
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Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6
inferred← citeshttps://doi.org/10.1016/j.dyepig.2017.05.025openalex-snapshot
Formation of bright-green-color-emitting perovskite CsPbBr 3 in a bulk state using a simple recrystallization process
inferred← citeshttps://doi.org/10.1016/j.heliyon.2020.e03427openalex-snapshot
Dynamical properties of organo lead-halide perovskites and their interfaces to titania: insights from Density Functional Theory
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2020.05.155openalex-snapshot
Tuning semiconductor LaFe0.65Ti0.35O3-δ to fast ionic transport for advanced ceramics fuel cells
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Shedding light on the energy applications of emerging 2D hybrid organic-inorganic halide perovskites
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Improvement in stability and exploring the photovoltaic properties of CsPbI2Br thin films for perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.jcis.2021.01.037openalex-snapshot
Defect suppression and photoresponsivity enhancement in methylammonium lead halide perovskites by CdSe/ZnS quantum dots
inferred← citeshttps://doi.org/10.1016/j.jcis.2025.137889openalex-snapshot
Theoretical Investigation of the Electronic Property Trends of Antiperovskites with A-site Tetrahedral Cluster Anion
inferred← citeshttps://doi.org/10.1016/j.jechem.2021.12.002openalex-snapshot
Defects and doping engineering towards high performance lead-free or lead-less perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.jmst.2024.02.083openalex-snapshot
Diverse carrier mobilities in halide perovskites: The role of conductive network and ionized impurity scattering
inferred← citeshttps://doi.org/10.1016/j.jpcs.2024.112082openalex-snapshot
Investigating the effect of lead substitution on the optical, electrical, and photoresponse properties of Quasi-2D double perovskites
inferred← citeshttps://doi.org/10.1016/j.jphotochemrev.2018.02.002openalex-snapshot
Evolution of organometal halide solar cells
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2017.03.038openalex-snapshot
Revealing the stability and efficiency enhancement in mixed halide perovskites MAPb(I 1–x Cl x ) 3 with ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2022.125757openalex-snapshot
The mechanical and optoelectronic properties of (Cu1-Ag )2ZnSnSe4 solid solutions: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2022.126335openalex-snapshot
Damping the phase segregation in mixed halide perovskites: Influence of X-site anion
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2024.129978openalex-snapshot
Enabling defect control or polyiodide formation regimes in halide perovskites
inferred← citeshttps://doi.org/10.1016/j.matpr.2019.05.081openalex-snapshot
Atomic-level description of the CH3NH3PbI3perovskite solar cell absorber surface
inferred← citeshttps://doi.org/10.1016/j.matt.2020.08.020openalex-snapshot
Heteroleptic Tin-Antimony Sulfoiodide for Stable and Lead-free Solar Cells
inferred← citeshttps://doi.org/10.1016/j.matt.2022.04.022openalex-snapshot
Solution-processed perovskite crystals for electronics: Moving forward
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Current state and perspectives for organo-halide perovskite solar cells. Part 1. Crystal structures and thin film formation, morphology, processing, degradation, stability improvement by carbon nanotubes. A review
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Bandgap engineering and photocatalytic performance of iodobismuthate hybrids controlled by aminopyridinium cations
inferred← citeshttps://doi.org/10.1016/j.mser.2015.12.002openalex-snapshot
Thin-film semiconductor perspective of organometal trihalide perovskite materials for high-efficiency solar cells
inferred← citeshttps://doi.org/10.1016/j.mssp.2020.105484openalex-snapshot
Band gaps of the solar perovskites photovoltaic CsXCl3 (X=Sn, Pb or Ge)
inferred← citeshttps://doi.org/10.1016/j.mssp.2020.105541openalex-snapshot
Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6
inferred← citeshttps://doi.org/10.1016/j.mssp.2023.107823openalex-snapshot
Role of Fermi-energy-level of organometal perovskite in planar heterojunction solar cells
inferred← citeshttps://doi.org/10.1016/j.mtphys.2022.100822openalex-snapshot
LiI doping of mixed-cation mixed-halide perovskite solar cells: Defect passivation, controlled crystallization and transient ionic response
inferred← citeshttps://doi.org/10.1016/j.mtphys.2024.101616openalex-snapshot
Migration and evolution of iodine in perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.nanoen.2018.06.033openalex-snapshot
PtI /[(CH3)2NH2]3[BiI6] as a well-dispersed photocatalyst for hydrogen production in hydroiodic acid
inferred← citeshttps://doi.org/10.1016/j.nanoen.2019.104162openalex-snapshot
The dominant role of surfaces in the hysteretic behavior of hybrid perovskites
inferred← citeshttps://doi.org/10.1016/j.nanoen.2026.112020openalex-snapshot
2D/3D perovskite heterostructures for highly selective room-temperature blue spin-polarized light-emitting diodes
inferred← citeshttps://doi.org/10.1016/j.nantod.2021.101181openalex-snapshot
Dimension-controlled halide perovkites using templates
inferred← citeshttps://doi.org/10.1016/j.nxmate.2026.103486openalex-snapshot
Optimization of charge transport layers for lead-free K2AgSbBr6 double perovskite solar cells: A combined DFT and SCAPS-1D study
inferred← citeshttps://doi.org/10.1016/j.orgel.2016.05.046openalex-snapshot
A comprehensive theoretical study of halide perovskites ABX3
inferred← citeshttps://doi.org/10.1016/j.orgel.2018.05.056openalex-snapshot
Spectroscopic Limited Practical Efficiency (SLPE) model for organometal halide perovskites solar cells evaluation
inferred← citeshttps://doi.org/10.1016/j.physb.2020.412247openalex-snapshot
Exploring performances of hybrid perovskites tin-based photovoltaic solar cells: Non-equilibrium Green's functions and macroscopic approaches
inferred← citeshttps://doi.org/10.1016/j.physb.2026.419130openalex-snapshot
Prominent ductile entity, enhanced ultraviolet absorption, and tunable band gap of LiXF3 (X = Si, Ge, Sn and Pb) fluoroperovskites: A comprehensive DFT insights
inferred← citeshttps://doi.org/10.1016/j.physe.2017.07.018openalex-snapshot
Bulk and interface recombination in planar lead halide perovskite solar cells: A Drift-Diffusion study
inferred← citeshttps://doi.org/10.1016/j.physleta.2019.126173openalex-snapshot
Effect of atomic configuration on band gap behaviour in CH3NH3Sn Pb1−I3 perovskites
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2017.02.003openalex-snapshot
Towards high efficiency thin film solar cells
inferred← citeshttps://doi.org/10.1016/j.pmatsci.2019.100580openalex-snapshot
Recent progress in fundamental understanding of halide perovskite semiconductors
inferred← citeshttps://doi.org/10.1016/j.rinp.2018.12.049openalex-snapshot
A comprehensive defect study of tungsten disulfide (WS2) as electron transport layer in perovskite solar cells by numerical simulation
inferred← citeshttps://doi.org/10.1016/j.rinp.2019.102709openalex-snapshot
Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite
inferred← citeshttps://doi.org/10.1016/j.scib.2026.05.072openalex-snapshot
Theoretical prediction of semiconductors by data driven light-element substitution in topological materials
inferred← citeshttps://doi.org/10.1016/j.solmat.2016.06.025openalex-snapshot
Hysteresis in organic-inorganic hybrid perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.solmat.2017.09.038openalex-snapshot
Interactions between molecules and perovskites in halide perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.solmat.2019.109941openalex-snapshot
Band-edges of bismuth-based ternary halide perovskites (A3Bi2I9) through scanning tunneling spectroscopy vis-à-vis impact of defects in limiting the performance of solar cells
inferred← citeshttps://doi.org/10.1016/j.solmat.2023.112387openalex-snapshot
Temperature-dependent ion migration and mobile-ion-induced degradation of perovskite solar cells under illumination
inferred← citeshttps://doi.org/10.1016/j.solmat.2024.112974openalex-snapshot
Can a bistable amphoteric native defect model explain the photo-induced transformation of MAPbI3 thin films?
inferred← citeshttps://doi.org/10.1016/j.spmi.2018.08.027openalex-snapshot
The evaluation of structure and optical properties of CH3NH3[LaxPb1-x]I3; (0 ≤ x ≤ 0.07) trihalide perovskite films prepared by solution growth approach
inferred← citeshttps://doi.org/10.1016/j.ssi.2025.116816openalex-snapshot
Harnessing ion migration in halide perovskites: Implication and applications
inferred← citeshttps://doi.org/10.1016/j.surfin.2026.108593openalex-snapshot
Molecular contacts for stable and efficient tin perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.vacuum.2025.114415openalex-snapshot
First-principles study on physical and hydrogen storage properties of XYH3 (X = K, Rb, Cs) perovskite hydrides
inferred← citeshttps://doi.org/10.1016/j.xinn.2022.100363openalex-snapshot
Go beyond the limit: Rationally designed mixed-dimensional perovskite/semiconductor heterostructures and their applications
inferred← citeshttps://doi.org/10.1021/accountsmr.1c00103openalex-snapshot
Emerging Transistor Applications Enabled by Halide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.accounts.5b00540openalex-snapshot
Hybrid Organic–Inorganic Perovskites on the Move
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c02439openalex-snapshot
Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications
inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c03822openalex-snapshot
Uncovering the Influence of Ni2+ Doping in Lead-Halide Perovskite Nanocrystals Using Optically Detected Magnetic Resonance Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c00932openalex-snapshot
Orbital Engineering in Sillén–Aurivillius Phase Bismuth Oxyiodide Photocatalysts through Interlayer Interactions
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b01909openalex-snapshot
Halide-Dependent Electronic Structure of Organolead Perovskite Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b03147openalex-snapshot
Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b01348openalex-snapshot
Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH3NH3PbI3
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b03221openalex-snapshot
Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b03852openalex-snapshot
Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations
inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b01505openalex-snapshot
Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b01025openalex-snapshot
KBaTeBiO6: A Lead-Free, Inorganic Double-Perovskite Semiconductor for Photovoltaic Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00663openalex-snapshot
Perovskite Solar Cells and Light Emitting Diodes: Materials Chemistry, Device Physics and Relationship
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00477openalex-snapshot
Tuning the Luminescence of Layered Halide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00558openalex-snapshot
Halide Perovskites: Is It All about the Interfaces?
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.2c03191openalex-snapshot
Synergistic Effect of Crystallization Control and Defect Passivation Induced by a Multifunctional Primidone Additive for High-Performance Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c03595openalex-snapshot
DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01336openalex-snapshot
Chemical Approaches to Addressing the Instability and Toxicity of Lead–Halide Perovskite Absorbers
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01539openalex-snapshot
Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b03095openalex-snapshot
First-Principles Study on Structural, Electronic, and Optical Properties of Inorganic Ge-Based Halide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04138openalex-snapshot
Structural, Optical, and Electronic Properties of Wide Bandgap Perovskites: Experimental and Theoretical Investigations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00157openalex-snapshot
Mechanisms of Oxygen Passivation on Surface Defects in MAPbI 3 Revealed by First-Principles Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05519openalex-snapshot
Correlations of Ionic Migration and Deep-Level Traps Leads to Surface Defect Formation in Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c05298openalex-snapshot
Formation and Passivation of Surface Defects in Lead-Free Tin Halide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08372openalex-snapshot
Machine Learning-Assisted Dielectric Screening of Bismuth/Antimony-Based Compounds for Promising Optoelectronic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b00695openalex-snapshot
Solid-State Physics Perspective on Hybrid Perovskite Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b02561openalex-snapshot
Hybrid Perovskite Films by a New Variant of Pulsed Excimer Laser Deposition: A Room-Temperature Dry Process
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c00090openalex-snapshot
Elucidating Effect of Surface-Passivation on Charge-Carrier Relaxation Dynamics in Cs 4 CuSb 2 Cl 12 Microcrystals
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b01818openalex-snapshot
Role of Cations on the Electronic Transport and Optical Properties of Lead-Iodide Perovskites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b02496openalex-snapshot
Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs2HfCl6)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b06416openalex-snapshot
Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b07011openalex-snapshot
First-Principles Study of Molecular Adsorption on Lead Iodide Perovskite Surface: A Case Study of Halogen Bond Passivation for Solar Cell Application
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b08022openalex-snapshot
Dynamics of Photocarrier Separation in MAPbI3 Perovskite Multigrain Films under a Quasistatic Electric Field
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10162openalex-snapshot
Chemical Trends of Electronic Properties of Two-Dimensional Halide Perovskites and Their Potential Applications for Electronics and Optoelectronics
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10914openalex-snapshot
Low Density of Conduction and Valence Band States Contribute to the High Open-Circuit Voltage in Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b11529openalex-snapshot
Direct Evidence of Chlorine-Induced Preferential Crystalline Orientation in Methylammonium Lead Iodide Perovskites Grown on TiO2
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