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Superior Photovoltaic Properties of Lead Halide Perovskites: Insights from First-Principles Theory

https://doi.org/10.1021/jp512077m

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Defect Physics of CH3NH3PbX3 (X = I, Br, Cl) Perovskites

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Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study

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Photovoltaic and related properties of Sn-doped disordered CsPbxSn1−xBr3 perovskite: a first-principles calculation

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First-Principles Investigation of Narrow Bandgap Halide Double Perovskites A2AgSbI6 (A = K, Rb)

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Metal halide perovskites: a platform for next-generation multifunctional devices

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Perovskite materials as photocatalysts: Current status and future perspectives

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Metal halide perovskite solar cells

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Ternary diagrams of the phase, optical bandgap energy and photoluminescence of mixed-halide perovskites

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Adsorption of molecular additive onto lead halide perovskite surfaces: A computational study on Lewis base thiophene additive passivation

inferred← citeshttps://doi.org/10.1016/j.apsusc.2019.04.026openalex-snapshot

Understanding adsorption of nucleobases on CH3NH3PbI3 surfaces toward biological applications of halide perovskite materials

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Efficient Passivation on Halide Perovskite by Tailoring the Organic Molecular Functional Groups: First-Principles Investigation

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Iodide and charge migration at defective surfaces of methylammonium lead triiodide perovskites: The role of hydrogen bonding

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Diagonal binding prevails over edge anchoring for surface passivation of perovskite solar cells: A theoretical study

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Enhancing inverted perovskite solar cells via dipole-moment-tuned self-assembled monolayers with efficiency of 25.75%

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Perovskite/CIGS tandem solar cells

inferred← citeshttps://doi.org/10.1016/j.cinorg.2023.100017openalex-snapshot

The importance of elemental lead to perovskites photovoltaics

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First-principles prediction of optoelectronic and thermoelectric properties of novel materials A2PdCl6 for Photovoltaic Applications

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Recent advances and perspectives of halide perovskite photocatalyst

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The PV-Researcher's Siren: Hybrid metal halide perovskites

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Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite

inferred← citeshttps://doi.org/10.1016/j.ejpe.2021.11.002openalex-snapshot

A quick peek at solar cells and a closer insight at perovskite solar cells

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Tuning Charge Carrier Types, Superior Mobility and Absorption in Lead-free Perovskite CH3NH3GeI3: Theoretical Study

inferred← citeshttps://doi.org/10.1016/j.ijleo.2023.170820openalex-snapshot

Photovoltaic characteristics of ultrathin Cs2CuBiCl6 halide double perovskite based solar cell: theoretical studies

inferred← citeshttps://doi.org/10.1016/j.jallcom.2025.185407openalex-snapshot

Buried interface of perovskite solar cell: Crystallization and self-assembled monolayers

inferred← citeshttps://doi.org/10.1016/j.jechem.2017.10.010openalex-snapshot

Recent theoretical progress in the development of perovskite photovoltaic materials

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High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications

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Review on the recent improvements in lanthanum ferrite perovskites for visible light driven textile dyes degradation and its various hetero-junctions catalysis mechanism

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Characterizing the Efficiency of Perovskite Solar Cells and Light-Emitting Diodes

inferred← citeshttps://doi.org/10.1016/j.joule.2021.06.001openalex-snapshot

Sandwiched electrode buffer for efficient and stable perovskite solar cells with dual back surface fields

inferred← citeshttps://doi.org/10.1016/j.joule.2024.02.008openalex-snapshot

Overcoming stability limitations of efficient, flexible perovskite solar modules

inferred← citeshttps://doi.org/10.1016/j.jpowsour.2019.04.111openalex-snapshot

Tunable electronic structures and high efficiency obtained by introducing superalkali and superhalogen into AMX3-type perovskites

inferred← citeshttps://doi.org/10.1016/j.jpowsour.2021.230546openalex-snapshot

Orbital−energy splitting in Ruddlesden−Popper layered halide perovskites for tunable optoelectronic properties

inferred← citeshttps://doi.org/10.1016/j.matdes.2025.114108openalex-snapshot

Prediction of novel mixed-valence double perovskites Cs2MIAuIIIF6 (M = Cu, Ag, Au) for photovoltaics

inferred← citeshttps://doi.org/10.1016/j.matre.2021.100060openalex-snapshot

Interface passivation engineering for hybrid perovskite solar cells

inferred← citeshttps://doi.org/10.1016/j.mattod.2017.03.021openalex-snapshot

Broadly tunable metal halide perovskites for solid-state light-emission applications

inferred← citeshttps://doi.org/10.1016/j.micrna.2025.208428openalex-snapshot

Prodigious optoelectronic and thermoelectric attributes of Yb based halide perovskites for waste heat recovery systems applications: unravelled by first principles

inferred← citeshttps://doi.org/10.1016/j.mssp.2023.107992openalex-snapshot

Additive Engineering of Imidazolium-based cation for defect passivation with enhanced performance and stability of carbon-based perovskite solar cells

inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.111217openalex-snapshot

Two-dimensional functionalized Y2CX2 (X = F, Cl, Br, I) MXene semiconductors for photovoltaic applications

inferred← citeshttps://doi.org/10.1016/j.mtener.2018.03.001openalex-snapshot

Recent progress in lead-free perovskite (-like) solar cells

inferred← citeshttps://doi.org/10.1016/j.mtener.2018.12.009openalex-snapshot

Progress and challenges in perovskite photovoltaics from single- to multi-junction cells

inferred← citeshttps://doi.org/10.1016/j.mtener.2021.100891openalex-snapshot

Recent progress in inorganic tin perovskite solar cells

inferred← citeshttps://doi.org/10.1016/j.nanoen.2017.08.059openalex-snapshot

Photon management for efficient hybrid perovskite solar cells via synergetic localized grating and enhanced fluorescence effect

inferred← citeshttps://doi.org/10.1016/j.nanoen.2020.105309openalex-snapshot

Inorganic narrow bandgap CsPb0.4Sn0.6I2.4Br0.6 perovskite solar cells with exceptional efficiency

inferred← citeshttps://doi.org/10.1016/j.nanoen.2023.108883openalex-snapshot

π-Interactions suppression of buried interface defects for efficient and stable inverted perovskite solar cells

inferred← citeshttps://doi.org/10.1016/j.nanoen.2024.109523openalex-snapshot

Beyond lead halide perovskites: Crystal structure, bandgaps, photovoltaic properties and future stance of lead-free halide double perovskites

inferred← citeshttps://doi.org/10.1016/j.optmat.2023.114506openalex-snapshot

Optical and structural characterization of CsPb(I1-xBrx)3 nanomaterials prepared by the mechanochemical method

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.rser.2020.110073openalex-snapshot

Current trends in strategies to improve photocatalytic performance of perovskites materials for solar to hydrogen production

inferred← citeshttps://doi.org/10.1016/j.scriptamat.2025.116656openalex-snapshot

Growth of F-doped BaBiO3 thin films via flow-limited field-injection electrostatic spraying toward experimental realization of wide bandgap topological insulator

inferred← citeshttps://doi.org/10.1016/j.solener.2021.10.021openalex-snapshot

A new and simple method for simulation of lattice mismatch on the optical properties of solar cells: A combination of DFT and FDTD simulations

inferred← citeshttps://doi.org/10.1016/j.solener.2022.06.038openalex-snapshot

Predicting hybrid perovskite performance based on secondary cation choice

inferred← citeshttps://doi.org/10.1016/j.solener.2024.113049openalex-snapshot

Recent progress on perovskite based indoor photovoltaics: Challenges and commercialization

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.2018.12.038openalex-snapshot

Review of lead-free halide perovskites as light-absorbers for photovoltaic applications: From materials to solar cells

inferred← citeshttps://doi.org/10.1016/j.solmat.2020.110419openalex-snapshot

Improving electron extraction ability and suppressing recombination of planar perovskite solar cells with the triple cascade electron transporting layer

inferred← citeshttps://doi.org/10.1016/j.surfin.2025.107478openalex-snapshot

Designing new antiperovskites derivatives Ra 3 BiA 3 ′ (A ′ = F, Cl, Br, I) for photovoltaic application: A DFT study

inferred← citeshttps://doi.org/10.1016/j.wasman.2025.115049openalex-snapshot

Closed-loop recycling of lead iodide precursor from waste organic solvents in the production of perovskite solar cells: Toward sustainable photovoltaics

inferred← citeshttps://doi.org/10.1021/acs.accounts.5b00431openalex-snapshot

What Is Moving in Hybrid Halide Perovskite Solar Cells?

inferred← citeshttps://doi.org/10.1021/acs.cgd.3c00977openalex-snapshot

Novel High-Tc, Broadband-Emission Multifunctional Hybrid Compound: (4,4-DCA)2CdCl4 with Sb Doping Enhances Fluorescence Emission

inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c00674openalex-snapshot

Design of Multifunctional Quinternary Metal-Halide Perovskite Compounds Based on Cation–Anion Co-Ordering

inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c01289openalex-snapshot

On the Phase Stability of Chalcogenide Perovskites

inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b01989openalex-snapshot

Thin-Film Preparation and Characterization of Cs3Sb2I9: A Lead-Free Layered Perovskite Semiconductor

inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b04213openalex-snapshot

Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application

inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b03755openalex-snapshot

Cu(II)-Doped Cs 2 SbAgCl 6 Double Perovskite: A Lead-Free, Low-Bandgap Material

inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b04017openalex-snapshot

Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide

inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b04472openalex-snapshot

Exploiting Ionic Radii for Rational Design of Halide Perovskites

inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00107openalex-snapshot

High-Efficiency Perovskite Solar Cells

inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00843openalex-snapshot

Carriers, Quasi-particles, and Collective Excitations in Halide Perovskites

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00539openalex-snapshot

Halide Perovskite Photovoltaics: Background, Status, and Future Prospects

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.5c04000openalex-snapshot

Inorganic Lead-Free Halide Perovskites for Photocatalytic Solar Fuel Production: Recent Advances and Challenges

inferred← citeshttps://doi.org/10.1021/acs.iecr.5b03277openalex-snapshot

Toward the Development and Deployment of Large-Scale Carbon Dioxide Capture and Conversion Processes

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03818openalex-snapshot

Open for Bismuth: Main Group Metal-to-Ligand Charge Transfer

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c04047openalex-snapshot

Silver/Antimony-Base Multifunctional Double Perovskite with H/F Substitution Enhance Properties

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c01909openalex-snapshot

Iodine Close Packing in Hybrid Halide Bismuth(III) and Antimony(III) Semiconductors: (NH 3 (CH 2 ) 7 NH 3 ) 2 Bi 2 I 10 and (NH 3 (CH 2 ) 7 NH 3 ) 2 Sb 2 I 10

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00281openalex-snapshot

Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection

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.1c01590openalex-snapshot

Evaluation of Damage Coefficient for Minority-Carrier Diffusion Length of Triple-Cation Perovskite Solar Cells under 1 MeV Electron Irradiation for Space Applications

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c07037openalex-snapshot

Marked Near-Infrared Response of 2D Ca3Sn2S7Chalcogenide Perovskite via Solid and Electronic Structure Engineering

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c04502openalex-snapshot

Prospective on the Doping Engineering of Vacancy-Ordered Halide Double Perovskites for Enhanced Optoelectronic Properties

inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c03745openalex-snapshot

Impacts of Crystalline Phases on Rashba Splitting in Lead Halide Perovskites from Bulk to Surfaces

inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08125openalex-snapshot

Orthorhombic Structures as Inorganic Halide Perovskite Models for High-Throughput DFT Investigations

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.5b03276openalex-snapshot

Effects of Seed Layer on Growth of ZnO Nanorod and Performance of Perovskite Solar Cell

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b00920openalex-snapshot

Viability of Lead-Free Perovskites with Mixed Chalcogen and Halogen Anions for Photovoltaic Applications

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.6b11434openalex-snapshot

Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b07577openalex-snapshot

Molecular Engineering of the Lead Iodide Perovskite Surface: Case Study on Molecules with Pyridyl Groups

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b01088openalex-snapshot

Structural, Electronic, and Optical Characterizations of the Interface between CH3NH3PbI3 and BaSnO3 Perovskite: A First-Principles Study

inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c00673openalex-snapshot

Organic Cations Protect Methylammonium Lead Iodide Perovskites against Small Exciton-Polaron Formation

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00088openalex-snapshot

Precise Ligand Tuning Emission of Mn-Doped CsPbCl3 Nanocrystals by the Amount of Sulfonates

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02105openalex-snapshot

Advances in Flexible Memristors with Hybrid Perovskites

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02650openalex-snapshot

Novel Two-Dimensional MA2N4 Materials for Photovoltaic and Spintronic Applications

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02877openalex-snapshot

Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c03652openalex-snapshot

Unveiling the Nature of Light-Triggered Hole Traps in Lead Halide Perovskites: A Study with Time-Dependent Density Functional Theory

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c03719openalex-snapshot

Theoretical Prediction of Mixed-Valence Layered Halide Perovskites Cs4M(IV)M(II)2X12 (M = Ge, Sn; X = Cl, Br)

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c01149openalex-snapshot

How Do A-Site Cations Regulate Trap States at Defective Surfaces of Lead Iodide Perovskites?

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c01452openalex-snapshot

Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c01815openalex-snapshot

Revisiting the Iodine Vacancy Surface Defects to Rationalize Passivation Strategies in Perovskite Solar Cells

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03247openalex-snapshot

Crystalline Phases Regulate Electronic Trap States at Defective Surfaces of Lead Halide Perovskites

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03463openalex-snapshot

Atomistic Description of the Impact of Spacer Selection on Two-Dimensional (2D) Perovskites: A Case Study of 2D Ruddlesden–Popper CsPbI3 Analogues

inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b01361openalex-snapshot

Charge Carriers in Planar and Meso-Structured Organic–Inorganic Perovskites: Mobilities, Lifetimes, and Concentrations of Trap States

inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b01830openalex-snapshot

Material Innovation in Advancing Organometal Halide Perovskite Functionality

inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02854openalex-snapshot

Photocurrent Spectroscopy of Perovskite Layers and Solar Cells: A Sensitive Probe of Material Degradation

inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01042openalex-snapshot

Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02192openalex-snapshot

Origin of the Substitution Mechanism for the Binding of Organic Ligands on the Surface of CsPbBr 3 Perovskite Nanocubes

inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02727openalex-snapshot

Segregation of Native Defects to the Grain Boundaries in Methylammonium Lead Iodide Perovskite

inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01152openalex-snapshot

Photoluminescence and Photoconductivity to Assess Maximum Open-Circuit Voltage and Carrier Transport in Hybrid Perovskites and Other Photovoltaic Materials

inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02530openalex-snapshot

Designing Two-Dimensional Properties in Three-Dimensional Halide Perovskites via Orbital Engineering

inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b03413openalex-snapshot

Self-Healing of Photocurrent Degradation in Perovskite Solar Cells: The Role of Defect-Trapped Excitons

inferred← citeshttps://doi.org/10.1021/acs.nanolett.6b03119openalex-snapshot

Passivated Single-Crystalline CH3NH3PbI3 Nanowire Photodetector with High Detectivity and Polarization Sensitivity

inferred← citeshttps://doi.org/10.1021/acsaelm.0c00859openalex-snapshot

Materials Chemistry Approach for Efficient Lead-Free Tin Halide Perovskite Solar Cells

inferred← citeshttps://doi.org/10.1021/acsami.0c02575openalex-snapshot

Recent Advancements and Challenges for Low-Toxicity Perovskite Materials

inferred← citeshttps://doi.org/10.1021/acsami.2c05842openalex-snapshot

Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

inferred← citeshttps://doi.org/10.1021/acsami.5c23138openalex-snapshot

Device Architecture for Perovskite Photovoltaics

inferred← citeshttps://doi.org/10.1021/acsami.6c06378openalex-snapshot

Defect Passivation with 4-(Trifluoromethyl)Aniline for Efficient and Stable FAPbI 3 Quantum Dot Solar Cells

inferred← citeshttps://doi.org/10.1021/acsami.6c06851openalex-snapshot

Unraveling the Impact of Interface Modification on Perovskite Microstructure and Photovoltaic Efficiency

inferred← citeshttps://doi.org/10.1021/acsami.7b08197openalex-snapshot

Enhanced Endurance Organolead Halide Perovskite Resistive Switching Memories Operable under an Extremely Low Bending Radius

inferred← citeshttps://doi.org/10.1021/acsami.9b19374openalex-snapshot

Unravelling the Photocatalytic Behavior of All-Inorganic Mixed Halide Perovskites: The Role of Surface Chemical States

inferred← citeshttps://doi.org/10.1021/acsami.9b21112openalex-snapshot

Introduction of Multifunctional Triphenylamino Derivatives at the Perovskite/HTL Interface To Promote Efficiency and Stability of Perovskite Solar Cells

inferred← citeshttps://doi.org/10.1021/acsami.9b23630openalex-snapshot

Suppression of Iodide Ion Migration via Sb2S3 Interfacial Modification for Stable Inorganic Perovskite Solar Cells

inferred← citeshttps://doi.org/10.1021/acsanm.3c03976openalex-snapshot

Strain Engineering of the Pentagonal PtSiTe Monolayer for Enhanced Photovoltaic and Thermoelectric Efficiency: A First-Principles Investigation

inferred← citeshttps://doi.org/10.1021/acsenergylett.0c00931openalex-snapshot

Samarium-Doped Metal Halide Perovskite Nanocrystals for Single-Component Electroluminescent White Light-Emitting Diodes

inferred← citeshttps://doi.org/10.1021/acsenergylett.0c01046openalex-snapshot

Type-II Lateral Heterostructures of Monolayer Halide Double Perovskites for Optoelectronic Applications

inferred← citeshttps://doi.org/10.1021/acsenergylett.3c00658openalex-snapshot

Can Nitride Perovskites Provide the Same Superior Optoelectronic Properties as Lead Halide Perovskites?

inferred← citeshttps://doi.org/10.1021/acsenergylett.6b00577openalex-snapshot

Distant-Atom Mutation for Better Earth-Abundant Light Absorbers: A Case Study of Cu2BaSnSe4

inferred← citeshttps://doi.org/10.1021/acsenergylett.7b00183openalex-snapshot

Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study

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