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Tracing Ion Migration in Halide Perovskites with Machine Learned Force Fields

Journal of Physical Chemistry Letters 2025年第20期16卷 5153-5159页

作者： Tyagi, Viren Pols, Mike Brocks, Geert Tao, Shuxia Materials Simulation & Modelling Department of Applied Physics and Science Education Eindhoven University of Technology Eindhoven 5600 MB Netherlands Center for Computational Energy Research Department of Applied Physics and Science Education Eindhoven University of Technology Eindhoven 5600 MB Netherlands Computational Chemical Physics Faculty of Science and Technology and MESA+ Institute for Nanotechnology University of Twente Enschede 7500 AE Netherlands

Halide perovskite optoelectronic devices suffer from chemical degradation and current-voltage hysteresis induced by migration of highly mobile charged defects. Atomic scale molecular dynamics simulations can capture the motion of these ionic defects, but classical force fields are too inflexible to describe their dynamical charge states. Using CsPbI₃ as a case study, we train machine learned force fields from density functional theory calculations and study the diffusion of charged halide interstitial and vacancy defects in bulk CsPbI₃. We find that negative iodide interstitials and positive iodide vacancies, the most stable charge states for their respective defect type, migrate at similar rates at room temperature. Neutral interstitials are faster, but neutral vacancies are 1 order of magnitude slower. Oppositely charged interstitials and vacancies, as they can occur in device operation or reverse bias conditions, are significantly slower and can be considered relatively immobile. © 2025 The Authors. Published by American Chemical Society.

关键词： Image sensors

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Electrochemical performances of MnO2/Fe3O4/activated carbon ternary composites for supercapacitor and direct ethanol fuel cell catalyst application

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RSC Advances 2025年第21期15卷 16493-16509页

作者： Dessie, Yilkal Bekele, Eneyew Tilahun Gonfa, Bedasa Abdisa Ravikumar, C.R. Khasim, Syed Abraham, Getahun Department of Applied Chemistry College of Applied Natural Science Adama Science and Technology University Adama1888 Ethiopia Research Centre Department of Science East-West Institute of Technology Bangalore560091 India Advanced Materials Research Laboratory Department of Physics Faculty of science University of Tabuk Tabuk71491 Saudi Arabia Department of Chemistry College of Natural and Computational Sciences Kebri Dehar University P.O. Box 250 Kebri Dehar Ethiopia

MnO2 and Fe3O4 nanoparticles' slow ion-diffusion kinetics and weak electrical conductivity hinder their electrochemical performance in supercapacitors and their energy-conversion ability in direct ethanol fuel cells (DAFCs). Combining MnO2/Fe3O4 with biomass-based activated carbon (AC), which is conductive, inexpensive, and has a long cycle life, to create MnO2/Fe3O4/AC can improve their electrochemical performances for ethanol oxidation and in supercapacitors. Herein, MnO2/Fe3O4/AC ternary composites were synthesized via a facile method. The physicochemical and electrochemical properties of pure and composite materials were characterized using TGA-DTA, XRD, FTIR, BET, SEM-EDX, TEM, HRTEM, SAED, CV, and EIS. The composite MnO2/Fe3O4@8%AC exhibited the highest specific capacitance, with a value of 515.113 F g−1 at 1 A g−1. Furthermore, in cyclability tests, after 700 cycles at a current density of 1 A g−1, its charge-storage performance showed an 81.83% capacity retention and a maximum energy density of 27.679 W h kg−1. Upon integration in a DAFC, MnO2/Fe3O4@8%AC electrocatalytic ethanol oxidation was achieved with a maximum power density of 44.41 mW cm−2, indicating better performance than that of other pure and composite catalysts. Therefore, this work provides a potential candidate for use in efficient energy-storage devices and an effective catalyst electrode for the ethanol oxidation reaction. © 2025 The Royal Society of Chemistry.

关键词： Electrochemical oxidation

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First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4

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Physical Review Research 2025年第1期7卷 L012073-L012073页

作者： Benjamin K. Chang Iurii Timrov Jinsoo Park Jin-Jian Zhou Nicola Marzari Marco Bernardi Department of Applied Physics and Materials Science and Department of Physics California Institute of Technology Pasadena California 91125 USA PSI Center for Scientific Computing Theory and Data Paul Scherrer Institut 5232 Villigen PSI Switzerland Department of Physics Pohang University of Science and Technology Pohang 37673 Korea School of Physics Beijing Institute of Technology Beijing 100081 China Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL) École Polytechnique Fédérale de Lausanne (EPFL) 1015 Lausanne Switzerland

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e-ph interactions and polarons in a prototypical parent (undoped) cuprate, La2CuO4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e-ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e-ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e-ph coupling, exhibit broad quasiparticle peaks with a small spectral weight (Z≈0.25) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e-ph coupling distribution function not explained by existing models. These results show that the universal strong e-ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin.

关键词： High temperature superconductors

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Synergetic effects of multiple junction and surface hydroxyl in Cu/CuO/Cu2O/TiO2 heterostructures towards highly efficient photocatalysts for hydrogen generation

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Materials science for Energy Technologies 2025年 8卷 131-142页

作者： Subagyo, Riki Anindika, Garcelina Rizky Aufkani, Afif Akmal Zhang, Lei Ardhyananta, Hosta Burhan, R.Y. Perry Nugraheni, Zjahra Vianita Akhlus, Syafsir Bahruji, Hasliza Prasetyoko, Didik Wellia, Diana Vanda Ivansyah, Atthar Luqman Arramel Kusumawati, Yuly Department of Chemistry Faculty of Science and Analytic Data Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Center of Excellence Applied Physics and Chemistry Nano Center Indonesia Jl PUSPIPTEK South Tangerang Banten15314 Indonesia Department of Physics National University of Singapore Singapore117551 Singapore Department of Materials and Metallurgical Engineering Faculty of Industrial Technology and Systems Engineering Institut Teknologi Sepuluh Nopember Surabaya60111 Indonesia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Andalas Padang25163 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jalan Ganesha No. 10 Bandung40132 Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha No.10 West Java Bandung40132 Indonesia

The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide band gap of a photo-sensitive material of TiO2 are detrimental toward the targeted catalytical reaction. In this study, we present the rational design, fabrication, photocatalytic performance of TiO2-Cu/CuO/Cu2O heterostructures (CuTi) using viable chemical reduction method. The Z-scheme and S-scheme are succesfully generated across the TiO2/CuO/Cu2O interfaces, while the Schottky junction arises on the Cu perimeters. This is evidenced from the blue shifted about 0.3 eV of Cu 2p core level determined by using X-ray photoemission spectroscopy (XPS), in combination with the formation of inverse V-shape of the Mott-Schottky plots. In addition, we find that Cu/CuO/Cu2O facilitates photon absorption range up to the visible region. The multiple heterojunction and the large number of OHsurface enhanced charge carrier transfer are associated to the suppression of photoluminescence (PL) intensity, high surface hydroxyl (OHsurface) density in CuTi probed by XPS, and fast electron transfer based on the electrochemical measurements. The presence of OHsurface inhibits the recombination of electron. A significant H2 photogeneration rate enhancement is achieved when an optimized 5 wt% Cu/CuO/Cu2O concentration is used on TiO2 to achieve 7,157.19 μmol·g−1 (1,789.30 μmol·g−1·h−1). Based on this finding, zero emission energy innitiative could be materialized under multiple heterojunctions in photocatalytic process is beneficial for enhancing the H2 production. © 2025 The Authors

关键词： Titanium dioxide

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The effect of external magnetic field on projectile in the stopping power of warm dense deuterium for electrons

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The European Physical Journal Special Topics 2025年 1-16页

作者： Chen, Yuzhu Mo, Chongjie Xue, Quanxi Fu, Zhenguo Liu, Hao Department of Applied Physics School of Physics and Electronics Hunan University Changsha China Beijing Computational Science Research Center Beijing China State Key Laboratory of Intense Pulsed Radiation Simulation and Effect Northwest Institute of Nuclear Technology Xi’an China Institute of Applied Physics and Computational Mathematics Beijing China

The stopping power of warm dense plasmas for electrons is a critical aspect in the study of hot electron transport. An externally applied strong magnetic field can significantly influence electron transport behavior due to various factors. However, the impact of external magnetic fields on the motion of incident particles is often overlooked. Through molecular dynamics simulations using the electron force field (eFF) method, this study investigates the stopping process of individual hot electrons in warm dense deuterium plasma under an applied longitudinal magnetic field. Results show that, at typical laboratory magnetic field intensities, the magnetic field significantly alters electron trajectories without notable effects on average stopping power, trajectory length, or scattering angle. Even with increased magnetic field intensity beyond 500 kT, it doesn’t affect the total kinetic energy loss of incident electrons but reduces stopping power by compressing the scattering angle distribution width. Due to the increase in the scattering angle distribution width with intensified fluctuations in high-temperature targets, the impact of the additional magnetic field on stopping power becomes more pronounced with an increase in target temperature.

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Two-plasmon-decay instability stimulated by dual laser beams in inertial confinement fusion

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Matter and Radiation at Extremes 2025年第1期10卷 48-56页

作者： C.-W.Lian Y.Ji R.Yan J.Li L.-F.Wang Y.-K.Ding J.Zheng Department of Modern Mechanics University of Science and Technology of ChinaHefeiAnhui 230026China Collaborative Innovation Center of IFSA Shanghai Jiao Tong UniversityShanghai 200240China Department of Plasma Physics and Fusion Engineering University of Science and Technology of ChinaHefei 230026China Institute of Applied Physics and Computational Mathematics Beijing 100088China

Two-plasmon-decay instability(TPD)poses a critical target preheating risk in direct-drive inertial confinement *** this paper,TPD collectively driven by dual laser beams consisting of a normal-incidence laser beam(Beam-N)and a large-angle-incidence laser beam(Beam-L)is investigated via particle-in-cell *** is found that significant TPD growth can develop in this regime at previously unexpected low laser intensities if the intensity of Beam-L exceeds the large-angle-incidence *** beams contribute to the growth of TPD in a“seed-amplification”manner in which the absolute instability driven by Beam-L provides the seeds that are convectively amplified by Beam-N,making TPD energetically important and causing significant pump depletion and hot-electron generation.

关键词： laser pump decay

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Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations

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AIP Advances 2025年第5期15卷

作者： Dagnaw, Melak Birara Gemta, Abebe Belay Habura, Kunsa Haho Maremi, Fekadu Tolessa Dadi, Dereje Gelanu Hurisa, Tesfaye Feyisa Fite, Gemechis Mathewos Kasiab, Manza Zityab Department of Applied Physics College of Applied Natural Science Adama Science and Technology University P.O. Box Adama1888 Ethiopia Department of Physics College of Natural and Computational Science Arba Minch University P.O. Box 21 Arba Minch Ethiopia

Using first-principle DFT calculations (Quantum Espresso), we analyze the structural, electronic, and optical properties of hexagonal V0.5Mo0.5S2ySe2(1−y) alloys (y = 0, 0.25, 0.5, and 0.75). Phonon spectra confirm structural stability, with V/S doping reducing bond lengths, angles, and lattice constants vs pure 2H-MoSe2. Vanadium doping induces a semiconductor-to-metal transition, with GGA (GGA+U) bandgaps of 0.976 (1.156) eV for pristine and 0.326 (1.046) eV for V-doped systems. Increasing sulfur content (fixed x = 0.5) further drives this metallic transition. TD-DFPT-calculated optical properties reveal low extinction coefficients/refractive indices and high reflectivity, suggesting anti-reflective/optical coating applications. The loss function shows redshift at y = 0 but blueshifts at y ≥ 0.25. These tunable properties make the alloys promising for nanoelectronics, IR photodetectors, and optoelectronics. © 2025 Author(s).

关键词： Lattice constants

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Spinodal decomposition as a possible void initialization mechanism for spallation in shock melted materials under high strain rates

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Physical Review E 2025年第3期111卷 035406-035406页

作者： Yutong Yang Zixiang Yan Hao Liu Jingxiang Shen Wei Kang HEDPS Center for Applied Physics and Technology and School of Physics Peking University Beijing 100871 China School of Science Beijing University of Posts and Telecommunications Beijing 100876 China Department of Applied Physics School of Physics and Electronics Hunan University Changsha 410082 China Institute of Applied Physics and Computational Mathematics Beijing 100094 China HEDPS Center for Applied Physics and Technology College of Engineering Peking University Beijing 100871 China

We show with molecular dynamics simulations that spinodal decomposition is a probable initiation mechanism of spallation in impact-melted samples at extremely high strain rates. The formation of voids or bubbles is a secondary process following the spinodal amplification of density fluctuations. As a result, the spallation strength can be related to the inherent thermodynamic property of the liquid, i.e., the liquid-gas spinodal curve, which can be determined by independent equation-of-state studies in prior. This connection between high strain-rate spallation and spinodal decomposition may be further examined in future experiments.

关键词： Spinodal decomposition

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Enhancing the Swanepoel method: precise envelope detection of thin-film transmission spectra

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Optics Express 2025年第6期33卷 13376-13400页

作者： Ballester, Manuel Marquez, Almudena P. Lopez-Tapia, Santiago Fernandez, Susana Bass, John Minkov, Dorian Wuersch, Christoph Willomitzer, Florian Marquez, Emilio Katsaggelos, Aggelos K. Computer Science Department Northwestern University EvanstonIL60208 United States Department of Mathematics Faculty of Science University of Cadiz Puerto Real11510 Spain Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States CIEMAT Avenida Complutense 40 Madrid28040 Spain Wyant College of Optical Sciences University of Arizona TucsonAZ85721 United States Sofia1000 Bulgaria Institute for Computational Engineering ICE OST Eastern Switzerland University of Applied Sciences Switzerland Department of Condensed-matter Physics Faculty of Science University of Cadiz Puerto Real11510 Spain

The Swanepoel method is a widely used optical technique for characterizing thin films through normal-incidence transmission measurements. A critical step in this approach involves extracting the upper and lower envelopes of the measured oscillatory spectrum. By analyzing the transmission spectrum and its corresponding envelopes, the Swanepoel procedure enables precise determination of the film refractive index and extinction coefficient. However, even minor inaccuracies in envelope construction can propagate significant errors into the final characterization results. To address this challenge, we present what we believe to be a novel physics-informed optimization algorithm for envelope detection. Our mathematical model reformulates the envelope detection problem as a global optimization task that enforces the physical properties of the Swanepoel envelopes. Extensive validation on fifty randomly generated transmission spectra demonstrates unprecedented accuracy: the method achieves root-mean-square errors (RMSE) below 0.10% for the upper envelope and 0.06% for the lower envelope (more than doubling the accuracy of current state-of-the-art approaches). Furthermore, the proposed model has been assessed with two experimental transmission spectra, demonstrating its robustness and accuracy with real noisy data. We have developed an open-source Python software package (see text below). This software includes not only our innovative envelope construction algorithm but also additional envelope drawing algorithms for comparison and an efficient implementation of the Swanepoel method, enabling complete optical characterization of thin films. © 2025 Optica Publishing Group under the terms of the Optica Open Access Publishing Agreement.

关键词： Mean square error

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Green synthesis and characterization of silver-doped ZnO nanoparticles using tobacco leaf extract: A novel hydrothermal approach for antibacterial and antifungal applications

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AIP Advances 2025年第4期15卷

作者： Mahamud, Jebel Haji Gemta, Abebe Belay Hordofa, Alemu Kebede Argaw, Getachew Abebe Sherefedin, Umer Ahmed, Muktar Hurrisa, Tesfaye Feyisa Gurumurthi, T. Department of Applied Physics School of Applied Natural Science Adama Science and Technology University P.O. BOX 1888 Adama Ethiopia Departments of Physics College of Natural and Computational Sciences Haramaya University P.O. BOX 138 Dire Dawa Ethiopia Department of Applied Physics College of Natural and Computational Science Madda Walabu University P.O. BOX 247 Bale Robe Ethiopia Institute of Pharmaceutical Sciences Adama Science and Technology University P.O. BOX 1888 Adama Ethiopia

A green synthesis of pure zinc oxide and silver-doped zinc oxide nanoparticles (ZnO and Ag-ZnO NPs) is reported. This eco-friendly method utilizes tobacco leaf aqueous extract as a reducing and stabilizing agent, combined with a hydrothermal process at 120 °C for 6 h to control nanoparticle formation. This study aimed to synthesize, characterize, and evaluate the antimicrobial activity of Ag-ZnO NPs. Characterization techniques included FTIR, XRD, SEM, UV‒Vis, and PL spectroscopy, along with BET surface area analysis. FTIR confirmed functional groups, while x-ray diffraction (XRD) validated the hexagonal wurtzite ZnO structure. SEM imaging revealed a nanosheet morphology. UV‒Vis analysis showed bandgap energy shifting with Ag doping: 2.02 eV (pristine ZnO) to 2.29 eV (3% Ag), 2.53 eV (5% Ag), and 3.53 eV (1% Ag). BET analysis indicated a decrease in surface area (132.251 m2/g for pristine ZnO to 85.005 m2/g for 1% Ag and 65.318 m2/g for 5% Ag) and pore volume with higher Ag content. PL spectroscopy examined electron‒hole recombination. Antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans was evaluated via disk diffusion assay, using ciprofloxacin and fluconazole as controls. Two-way ANOVA revealed significant differences in the zone of inhibition across varying concentrations and Ag doping levels (p © 2025 Author(s).

关键词： Escherichia coli

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