Influence of intrinsic defects on the structure and dynamics of the mixed Pb–Sn perovskite: first-principles DFT and NAMD simulations
出版年份 2021 全文链接
标题
Influence of intrinsic defects on the structure and dynamics of the mixed Pb–Sn perovskite: first-principles DFT and NAMD simulations
作者
关键词
-
出版物
Journal of Materials Chemistry A
Volume 10, Issue 1, Pages 234-244
出版商
Royal Society of Chemistry (RSC)
发表日期
2021-11-24
DOI
10.1039/d1ta09027e
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Photophysics of 2D Organic–Inorganic Hybrid Lead Halide Perovskites: Progress, Debates, and Challenges
- (2021) Zhixing Gan et al. Advanced Science
- Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers’ Lifetime: Ab Initio Quantum Dynamics
- (2021) Akang Li et al. ACS Applied Materials & Interfaces
- Advances in Halide Perovskite Memristor from Lead-Based to Lead-Free Materials
- (2021) Yuetong Fang et al. ACS Applied Materials & Interfaces
- The mechanism of alkali doping in CsPbBr3: A first-principles perspective
- (2021) Xuyang Zhang et al. JOURNAL OF APPLIED PHYSICS
- Revealing phase evolution mechanism for stabilizing formamidinium-based lead halide perovskites by a key intermediate phase
- (2021) Zi-Ang Nan et al. Chem
- Soft Lattice and Defect Covalency Rationalize Tolerance of β-CsPbI3 Perovskite Solar Cells to Native Defects
- (2020) Weibin Chu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study
- (2020) Swastika Banerjee et al. JOURNAL OF CHEMICAL PHYSICS
- Stability of Lead and Tin Halide Perovskites: The Link between Defects and Degradation
- (2020) Luis Lanzetta et al. Journal of Physical Chemistry Letters
- Protecting hot carriers by tuning hybrid perovskite structures with alkali cations
- (2020) Ti Wang et al. Science Advances
- How the Structures and Properties of Pristine and Anion Vacancy Defective Organic–Inorganic Hybrid Double Perovskites MA2AgIn(BrxI1–x)6 Vary with Br Content x
- (2020) Qi Liu et al. Journal of Physical Chemistry Letters
- Defect Origin of Emission in CsCu2I3 and Pressure-Induced Anomalous Enhancement
- (2020) Ruiping Li et al. Journal of Physical Chemistry Letters
- News Feature: The solar cell of the future
- (2019) Stephen Battersby PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Halide Perovskite Photovoltaics: Background, Status, and Future Prospects
- (2019) Ajay Kumar Jena et al. CHEMICAL REVIEWS
- Perovskites with a Twist: Strong In1+ Off-Centering in the Mixed-Valent CsInX3 (X = Cl, Br)
- (2019) Kyle M. McCall et al. CHEMISTRY OF MATERIALS
- Hole Localization Inhibits Charge Recombination in Tin–Lead Mixed Perovskites: Time–Domain ab Initio Analysis
- (2019) Ran Shi et al. Journal of Physical Chemistry Letters
- Lead-Free Silver-Bismuth Halide Double Perovskite Nanocrystals
- (2018) Bin Yang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Origin of Pronounced Nonlinear Band Gap Behavior in Lead–Tin Hybrid Perovskite Alloys
- (2018) Anuj Goyal et al. CHEMISTRY OF MATERIALS
- Universal Approach toward Hysteresis-Free Perovskite Solar Cell via Defect Engineering
- (2018) Dae-Yong Son et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Highly Efficient 17.6% Tin–Lead Mixed Perovskite Solar Cells Realized through Spike Structure
- (2018) Gaurav Kapil et al. NANO LETTERS
- Structural absorption by barbule microstructures of super black bird of paradise feathers
- (2018) Dakota E. McCoy et al. Nature Communications
- A brief review on the lead element substitution in perovskite solar cells
- (2018) Chong Liu et al. Journal of Energy Chemistry
- Tunable optical properties and stability of lead free all inorganic perovskites (Cs2SnIxCl6−x)
- (2018) Weiguang Zhu et al. Journal of Materials Chemistry A
- Influence of metal substitution on hybrid halide perovskites: towards lead-free perovskite solar cells
- (2018) Soumyo Chatterjee et al. Journal of Materials Chemistry A
- Hysteresis-Free Lead-Free Double-Perovskite Solar Cells by Interface Engineering
- (2018) Martina Pantaler et al. ACS Energy Letters
- Small-Band-Gap Halide Double Perovskites
- (2018) Adam H. Slavney et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Layered Mixed Tin–Lead Hybrid Perovskite Solar Cells with High Stability
- (2018) Daniel Ramirez et al. ACS Energy Letters
- First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues
- (2018) Daniele Meggiolaro et al. ACS Energy Letters
- Route to Stable Lead-Free Double Perovskites with the Electronic Structure of CH3NH3PbI3: A Case for Mixed-Cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6
- (2017) George Volonakis et al. Journal of Physical Chemistry Letters
- Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap
- (2017) George Volonakis et al. Journal of Physical Chemistry Letters
- Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
- (2017) Xin-Gang Zhao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cu–In Halide Perovskite Solar Absorbers
- (2017) Xin-Gang Zhao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Lead-Free Mixed Tin and Germanium Perovskites for Photovoltaic Application
- (2017) Ming-Gang Ju et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Importance of Reducing Vapor Atmosphere in the Fabrication of Tin-Based Perovskite Solar Cells
- (2017) Tze-Bin Song et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Lead-free and stable antimony–silver-halide double perovskite (CH3NH3)2AgSbI6
- (2017) Ya-Juan Li et al. RSC Advances
- Perovskite solar cells: Stability lies at interfaces
- (2017) Mónica Lira-Cantú Nature Energy
- Understanding the physical properties of hybrid perovskites for photovoltaic applications
- (2017) Jinsong Huang et al. Nature Reviews Materials
- Cs2AgBiX6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors
- (2016) Eric T. McClure et al. CHEMISTRY OF MATERIALS
- Bismuth Iodide Perovskite Materials for Solar Cell Applications: Electronic Structure, Optical Transitions, and Directional Charge Transport
- (2016) Meysam Pazoki et al. Journal of Physical Chemistry C
- Band Gaps of the Lead-Free Halide Double Perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from Theory and Experiment
- (2016) Marina R. Filip et al. Journal of Physical Chemistry Letters
- Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
- (2016) George Volonakis et al. Journal of Physical Chemistry Letters
- A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications
- (2016) Adam H. Slavney et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites
- (2016) Aurélien M. A. Leguy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
- (2016) Zeyu Deng et al. Journal of Materials Chemistry A
- The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)
- (2016) Fengxia Wei et al. Materials Horizons
- Toward Lead-Free Perovskite Solar Cells
- (2016) Feliciano Giustino et al. ACS Energy Letters
- Accelerated degradation of methylammonium lead iodide perovskites induced by exposure to iodine vapour
- (2016) Shenghao Wang et al. Nature Energy
- Perovskite Solar Cells: Beyond Methylammonium Lead Iodide
- (2015) Pablo P. Boix et al. Journal of Physical Chemistry Letters
- Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties
- (2015) Constantinos C. Stoumpos et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Metal-halide perovskites for photovoltaic and light-emitting devices
- (2015) Samuel D. Stranks et al. Nature Nanotechnology
- A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn
- (2015) Ming-Gang Ju et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Calculated optical absorption of different perovskite phases
- (2015) Ivano E. Castelli et al. Journal of Materials Chemistry A
- Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber
- (2014) Wan-Jian Yin et al. APPLIED PHYSICS LETTERS
- Lead-free organic–inorganic tin halide perovskites for photovoltaic applications
- (2014) Nakita K. Noel et al. Energy & Environmental Science
- Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
- (2014) Alexey V. Akimov et al. Journal of Chemical Theory and Computation
- Effective Masses and Electronic and Optical Properties of Nontoxic MASnX3 (X = Cl, Br, and I) Perovskite Structures as Solar Cell Absorber: A Theoretical Study Using HSE06
- (2014) Jing Feng et al. Journal of Physical Chemistry C
- DFT-D3 Study of Some Molecular Crystals
- (2014) Jonas Moellmann et al. Journal of Physical Chemistry C
- The light and shade of perovskite solar cells
- (2014) Michael Grätzel NATURE MATERIALS
- Lead-free solid-state organic–inorganic halide perovskite solar cells
- (2014) Feng Hao et al. Nature Photonics
- First-principles calculations for point defects in solids
- (2014) Christoph Freysoldt et al. REVIEWS OF MODERN PHYSICS
- Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites
- (2014) Alessandro Stroppa et al. Nature Communications
- The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
- (2013) Alexey V. Akimov et al. Journal of Chemical Theory and Computation
- The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment
- (2013) Claudio Quarti et al. Journal of Physical Chemistry Letters
- Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
- (2013) Alexey V. Akimov et al. Journal of Physical Chemistry Letters
- Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells
- (2013) Jun Hong Noh et al. NANO LETTERS
- Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots
- (2013) Svetlana V. Kilina et al. PHYSICAL REVIEW LETTERS
- Solid-State Energetics and Electrostatics: Madelung Constants and Madelung Energies
- (2012) Leslie Glasser INORGANIC CHEMISTRY
- Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
- (2012) Liping Yu et al. PHYSICAL REVIEW LETTERS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
- (2009) Akihiro Kojima et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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