Imagen de Portada

Defect formation in CsSnI$_3$ from Density Functional Theory and Machine Learning

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Khamdang, Chadawan, Wang, Mengen
Formato:	Preprint
Publicado:	2024
Materias:	Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Surface phase diagram of CsSnI$_3$ from first-principles calculations
por: Li, Kejia, et al.
Publicado: (2024)

Density Functional Theory Study of Surface Stability and Phase Diagram of Orthorhombic CsPbI3
por: Li, Kejia, et al.
Publicado: (2024)

Interplay Between Structural Defects and Charge Transport Dynamics in MA and FA Modified CsSnI3 Thin Film Semiconductors
por: Segal, Gleb V., et al.
Publicado: (2025)

Light-Induced Lattice Coherence and Emission Enhancement in PTM-Passivated CsSnI3 Perovskites
por: Adams, Thomas Y., et al.
Publicado: (2025)

Reductive Contact and Dipolar Interface Engineering Enable Stable Flexible CsSnI3 Nanowire Photodetectors
por: Dai, Letian, et al.
Publicado: (2025)

Modulation of Charge Transport and Rectification Behavior in CsSnI3 Thin Films Through A-site Cation Engineering
por: Zarudnyaya, Anna A., et al.
Publicado: (2025)

Stabilization of lead-free bulk CsSnI$_3$ perovskite thermoelectrics via incorporating of TiS$_3$ nanoribbon clusters
por: Ivanova, Alexandra, et al.
Publicado: (2024)

CsSnI3 Quantum Dots as a Multifunctional Interlayer for High‐Efficiency Bilayer Perovskite Solar Cells
por: Chunchen Liu, et al.
Publicado: (2025)

Machine Learning for Improved Density Functional Theory Thermodynamics
por: Simak, Sergei I., et al.
Publicado: (2025)

Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning
por: Arnstein, L., et al.
Publicado: (2026)

Molecular simulations of Perovskites CsXI3 (X = Pb,Sn) Using Machine-Learning Interatomic Potentials
por: Ebrahimi, Atefe, et al.
Publicado: (2025)

Defect Tolerance and Local Structural Response to 3d Transition-Metal Substitution in CsPbI3
por: Shaheen, Misbah, et al.
Publicado: (2025)

Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
por: Manukovsky, Nurit, et al.
Publicado: (2024)

Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory
por: Kumar, Upendra, et al.
Publicado: (2024)

Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ Perovskites
por: Wilke, Konrad, et al.
Publicado: (2026)

Comprehensive numerical analysis of doping controlled efficiency in lead free Cs(SnGe)I3 perovskites solar cell
por: Hasan, Nazmul, et al.
Publicado: (2025)

Domain Walls and Defects in Ferroelectric Inorganic Halide Perovskites CsGeX$_3$ (X = Cl, Br, I)
por: Eggestad, Kristoffer, et al.
Publicado: (2025)

Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr$_3$ perovskite
por: Yin, Junwen, et al.
Publicado: (2025)

Pressure induced semiconductor to metal phase transition in CsSnBr3 perovskite
por: Hossain, Md. Sajib, et al.
Publicado: (2021)

Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
por: Aljamal, Karim, et al.
Publicado: (2025)

Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations
por: Shah, Karan, et al.
Publicado: (2025)

Ruddlesden-Popper defects act as a free surface: role in formation and photophysical properties of CsPbI3
por: Li, Weilun, et al.
Publicado: (2025)

Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
por: Bao, Ting, et al.
Publicado: (2024)

Noncollinear electric dipoles in a polar, chiral phase of CsSnBr$_3$ perovskite
por: Fabini, Douglas H., et al.
Publicado: (2024)

Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
por: Mosquera-Lois, Irea, et al.
Publicado: (2025)

Unraveling a Novel CsSnI 3 and CsSnGeI 3 Double Absorber Perovskite Solar Cell
por: Md. Ferdous Rahman, et al.
Publicado: (2025)

Variational Density Functional Perturbation Theory for Metals
por: Gonze, Xavier, et al.
Publicado: (2024)

Composition-Dependent Thermoelectric Properties of Hybrid Tin Perovskites (CH3NH3)xCs1-xSnI3: Insights into Electrical and Thermal Performance
por: Ivanova, Alexandra, et al.
Publicado: (2025)

Ligand-Controlled Phonon Dynamics in CsPbBr3 Nanocrystals Revealed by Machine-Learned Interatomic Potentials
por: Cha, Seungjun, et al.
Publicado: (2026)

Neutralizing Optical Defects in GeSn
por: Eldose, Nirosh M., et al.
Publicado: (2025)

Theory of ultrathin ferroelectrics: the case of CsGeBr$_3$
por: Kashikar, Ravi, et al.
Publicado: (2024)

Reliable Density Functional Theory Predictions of Bandgaps for Materials
por: Lu, Chenxi, et al.
Publicado: (2025)

Density-Functional Theory and Triply-Periodic Minimal Surfaces
por: Yin, Mengdi, et al.
Publicado: (2025)

A Snapshot of Time-Dependent Density-Functional Theory
por: Ullrich, Carsten A.
Publicado: (2025)

Exploring the Potential of Straddling‐Type Sandwiched Absorber Photovoltaic Cells With CsSnI 3 and CsSnCl 3 Absorbers: A Density Functional Theory and Solar Cell Capacitance Simulator Simulation Study
por: M. T. Islam, et al.
Publicado: (2026)

Revisiting Phase Transitions of Yttrium: Insights from Density Functional Theory
por: Patel, Paras, et al.
Publicado: (2025)

Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
por: Wang, Xinwei, et al.
Publicado: (2026)

Tuning Stability and Optoelectronic Properties of CsSnI 3 Via Rare‐Earth Doping
por: Haowei Wang, et al.
Publicado: (2026)

Spin-polarized Energy Density Method from Spin-Density Functional Theory
por: Dan, Yang, et al.
Publicado: (2026)

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
por: Sumaria, Vaidish, et al.
Publicado: (2024)