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The physical attributes of rubidium-based Rb2TlRhF6 double perovskite halide: A first-principles investigation

Physica B: Condensed Matter 2024年 685卷

作者： Qaid, Saif M.H. Murtaza, Hudabia Ain, Quratul Din, Moeen Ud Ghaithan, Hamid M. Ali Ahmed, Abdullah Ahmed Munir, Junaid Department of Physics & Astronomy College of Sciences King Saud University P.O. Box 2455 Riyadh11451 Saudi Arabia Department of Physics Riphah International University Lahore Pakistan Department of Physics University of Management and Technology Lahore Pakistan Department of Physics National Taiwan University Taipei10617 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan Physics Division National Center for Theoretical Sciences Taipei1061 Taiwan and Fachbereich Physik Universität Hamburg Hamburg20146 Germany

Rubidium cations (Rb+) significantly improve the overall performance of organic-inorganic hybrid perovskite based devices and have gained exceptional attention due to their good thermal and structural stability. In this paper, we have evaluated the physical attributes of rubidium based Rb2TlRhF6 via DFT code using TB-mBJ potential. Structural stability has been confirmed through negative formation energy and calculated tolerance factor. Band structure and TDOS profile confirm semiconductor nature with 3.2 eV direct bandgap at (L-L) symmetry points. A ductile nature with metallic bonding is observed through the investigation of elastic attributes. Optical analysis of Rb2TlRhF6 indicates great absorption in the UV region. Low thermal conductivity and electrical resistivity, along with a high value for power factor, resulted in high ZT value of 0.8 and 800 K. The combined qualities provide a stunning and exciting picture of this compound for use in thermoelectric advanced technologies. © 2024 Elsevier B.V.

关键词： Density functional theory

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Single-molecule localization microscopy of expanded mammalian centrioles unravels the ultrastructural constitution of distal appendages

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Biophysical journal 2023年第3S1期122卷 17a页

作者： Chang, Ting-Jui B Hsu, Jimmy C-C Yang, Tony Physics National Taiwan University Taipei City Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei City Taiwan Electrical Engineering National Taiwan University Taipei City Taiwan Electrical Engineering National Taiwan University Taipei City Taiwan Graduate Institute of Biomedical Electronics and Bioinformatics National Taiwan University Taipei City Taiwan

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Nonsaturated large magnetoresistance and transport dynamics in a n-doped cryogenic WSe2 field-effect device

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Physical Review B 2025年第12期111卷 125307-125307页

作者： Wei-Chen Lin Ching-Chen Yeh Jia-Zhu Zou Nhat Anh Nguyen Phan Inayat Uddin Hai Yen Le Thi Kenji Watanabe Takashi Taniguchi Gil-Ho Kim Department of Engineering and System Science National Tsing Hua University Hsinchu 300 Taiwan Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Department of Physics National Taiwan University Taipei 106 Taiwan Department of Electrical and Computer Engineering Sungkyunkwan University (SKKU) Suwon 164 Republic of Korea Sungkyunkwan Advanced Institute of Nano Technology (SAINT) Sungkyunkwan University (SKKU) Suwon 16419 Republic of Korea Research Center for Electronic and Optical Materials National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan Research Center for Materials Nanoarchitectonics National Institute for Materials Science 1-1 Namiki Tsukuba 305-0044 Japan

Interest in the two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) continues to intensify, driven by their suitable band gaps to supplant silicon as next-generation semiconductor materials. Among various TMDs, tungsten diselenide (WSe2) is renowned for its superior electrical properties in carrier density and mobility under ambient conditions. Despite its notable attributes, the behavior of monolayer WSe2 in the electron-doped regime under cryogenic conditions remains largely uncharted, particularly concerning its magnetotransport properties. In this study, we reveal the transport mechanisms of monolayer WSe2 from high temperatures down to the cryogenic regime. As evident by Efros–Shklovskii variable-range hopping (E-S VRH) in the cryogenic regime, strong Coulomb interactions arise between electrons. Above 8 K, an uncommon nonsaturated quadratic large magnetoresistance (MR) can be explained by the wave-function shrinkage model, which is consistent with the E-S VRH transport mechanism. Notably, the nonsaturated quadratic large MR shows a magnitude up to 1740% at 13 T. These findings underscore the potential applications for monolayer WSe2 in cryogenic field-effect devices, magnetic sensors, and memory devices and mark a significant advance in magnetotransport research.

关键词： Monolayers

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Direct Visualization of a Disorder Driven Electronic Smectic Phase in Dirac Nodal Line Semimetal GdSbTe

arXiv

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arXiv 2024年

作者： Venkatesan, Balaji Guan, Syu-You Chang, Jen-Te Chiu, Shiang-Bin Yang, Po-Yuan Su, Chih-Chuan Chang, Tay-Rong Raju, Kalaivanan Sankar, Raman Fongchaiya, Somboon Chu, Ming-Wen Chang, Chia-Seng Chang, Guoqing Lin, Hsin Del Maestro, Adrian Kao, Ying-Jer Chuang, Tien-Ming Department of Physics National Taiwan University Taipei10617 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica National Taiwan University Taipei11529 Taiwan Institute of Physics Academia Sinica Taipei11529 Taiwan Department of Physics National Cheng-Kung University Tainan701 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei11529 Taiwan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University 21 Nanyang Link 637371 Singapore Department of Physics and Astronomy University of Tennessee KnoxvilleTN37996 United States Institute for Advanced Materials & Manufacturing University of Tennessee KnoxvilleTN37996 United States Min H. Kao Department of Electrical Engineering and Computer Science University of Tennessee KnoxvilleTN37996 United States Center for Quantum Science and Technology National Taiwan University Taipei10607 Taiwan

Electronic liquid crystal (ELC) phases are spontaneous symmetry breaking states believed to arise from strong electron correlation in quantum materials such as cuprates and iron pnictides. Here, we report a direct observation of a smectic phase in a weakly correlated Dirac nodal line (DNL) semimetal GdSbxTe2-x. Incommensurate smectic charge modulation and intense local unidirectional nanostructure are visualized by using spectroscopic imaging - scanning tunneling microscopy. As topological materials with symmetry protected Dirac or Weyl fermions are mostly weakly correlated, the discovery of such an ELC phase are anomalous and raise questions on the origin of their emergence. Specifically, we demonstrate how chemical substitution generates these symmetry breaking phases before the system undergoes a charge density wave (CDW) - orthorhombic structural transition. Our results highlight the importance of impurities in realizing ELC phases and present a new material platform for exploring the interplay among quenched disorder, topology and electron correlation. Copyright © 2024, The Authors. All rights reserved.

关键词： Charge density waves

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Chiral metal-organic framework based spin-polarized flexible photodetector with ultrahigh sensitivity

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Materials Today nano 2023年 21卷

作者： Mustaqeem, M. Kamal, S. Ahmad, N. Chou, P.-T. Lin, K.-H. Huang, Y.-C. Guo, G.-Y. Paul Inbaraj, C.R. Li, W.-K. Yao, H.-C. Lu, K.-L. Chen, Y.-F. Department of Chemistry National Taiwan University No. 1 Section 4 Roosevelt Rd Taipei10617 Department of Physics National Taiwan University No. 1 Section 4 Roosevelt Rd Taipei10617 Nano-Science and Technology Program Taiwan International Graduate Program Institute of Physics Academia Sinica Taipei106 Taiwan Institute of Chemistry Academia Sinica Taipei115 Taiwan Department of Materials Science and Engineering National Taiwan University of Science and Technology Taipei10607 Taiwan Institute of Physics Academia Sinica Taipei11529 Taiwan Department of Materials Engineering Ming Chi University of Technology

Spin-optoelectronics plays a key role in developing next-generation technologies with potential applications covering from pharmaceutical synthesis and quantum computing to optical communication. One of the most feasible ways to achieve high-performance spin optoelectronic devices is based on chiral materials. Chiral metal-organic frameworks (CMOFs), an emerging class of chiral hybrid materials, have sparked interest due to their structural variety and flexibility, order nanopores, cost-effectiveness, and unique chirality features. Herein, we have developed CMOF [Sr (9,10-adc) (DMAc)2]n based on achiral building blocks [(9,10-adc)] to detect circularly polarized light (CPL) with ultrahigh sensitivity. Their application in spin-polarized flexible detectors gives a detectivity (D∗) as high as 1.83 × 1012 jones, superior to all reported heterochiral MOF-based detectors. Meanwhile, the anisotropy factor (gIph) is up to 0.38 for CPL detection. The maximum photoresponsivity (Rph) and photogain (η) values of CMOFs reach up to 6.0 × 105 (A/W) and 1.8 × 106, respectively, which are also the record values among reported chiral MOFs. Additionally, the photodetector is mechanically flexible and durable, manifesting an important feature for wearable devices. Therefore, our study shown here is significant and timely to open a route for advancing spin-optoelectronics based on CMOF. © 2023 Elsevier Ltd

关键词： Photodetectors

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Effect of chemical and biological additives on production of biogas from coffee pulp silage

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Scientific Reports 2023年第1期13卷 1-11页

作者： Getachew, Mengizam Tsegaye Hiruy, Andualem Mekonnen Mazharuddin, Majid Mohiuddin Mamo, Tadios Tesfaye Feseha, Temesgen Aragaw Mekonnen, Yedilfana Setarge Center for Environmental Science College of Natural and Computational Sciences Addis Ababa University Addis Ababa Ethiopia Institute of Atomic and Molecular Sciences Academia Sinica Taipei Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Institute of Physics Academia Sinica Taipei 11529 Taiwan Department of Chemistry National Taiwan University Taipei 10617 Taiwan

Energy is the foundation of the global economy and is essential to human survival. Nevertheless, more than 60% of it comes from fossil fuels. That is not a replenished and scarce source. However, a sizable amount of organic waste is generated every minute throughout the world and can be used as a raw material to produce renewable energy. Among them, Coffee processing generates a huge amount of solid and liquid waste that is organic and can serve as raw material for biofuel production. Since coffee beans and powder are Ethiopia’s main exports, coffee pulp is easily accessible. Therefore, the main goal of this project is to convert this waste, which largely consists of organic materials, into a valuable product called Methane. The purity and yield of methane productivity are significantly influenced by the type of additives we use. This work systematically investigates the effect of chemical and biological additives on the productivity and purity of the Biogas from the coffee pulp silage in batch systems under mesophilic temperature (38 °C) for different ensiling periods and additive proportions. The chemical additives recorded the maximum biogas production (2980 ml) at an ensiling period of 40 days with high purity of about 70% biogas. The minimum Biogas was recorded at the ensiling period of 10 days by the control (T1) treatments, which was 634 ml. This work proves that biological additives produced the highest quality and quantity of Biogas from coffee silage. © 2023, The Author(s).

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Communicationmachine Learning-Based QSAR and LB-PaCS-MD Guided Design of SARs-CoV-2 Main Protease Inhibitors

SSRN

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SSRN 2024年

作者： Toopradab, Borwornlak Xie, Wanting Duan, Lian Hengphasatporn, Kowit Harada, Ryuhei Sinsulpsiri, Silpsiri Shigeta, Yasuteru Shi, Liyi Maitarad, Phornphimon Rungrotmongkol, Thanyada Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok10330 Thailand Center of Excellence in Biocatalyst and Sustainable Biotechnology Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Research Center of Nano Science and Technology Department of Chemistry College of Science Shanghai University Shanghai200444 China University of Tsukuba 1-1-1 Tennodai Ibaraki Tsukuba305-8577 Japan Graduate School of Pure and Applied Sciences University of Tsukuba 1-1-1 Tennodai Ibaraki305–8571 Japan Emerging Industries Institute Shanghai University Zhejiang Jiaxing314006 China

The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (Mpro). The ligand-binding pathway sampling method based on parallel cascade selection molecular dynamics (LB-PaCS-MD) simulations was employed to elucidate plausible paths and conformations of ebselen, a synthetic organoselenium drug, within the Mpro catalytic site. Ebselen effectively engaged the active site, adopting proximity to H41 and interacting through the benzoisoselenazole ring in a π-π T-shaped arrangement, with an additional π-sulfur interaction with C145. In addition, the ligand-based drug design using the QSAR with GFA-MLR, RF, and ANN models were employed for biological activity prediction. The QSAR-ANN model showed robust statistical performance, with an R2training exceeding 0.98 and an RMSEtest of 0.21, indicating its suitability for predicting biological activities. Integration the ANN model with the LB-PaCS-MD insights enabled the rational design of novel compounds anchored in the ebselen core structure, identifying promising candidates with favorable predicted IC50 values. The designed compounds exhibited suitable drug-like characteristics and adopted an active conformation similar to ebselen, inhibiting Mpro function. These findings represent a synergistic approach merging ligand and structure-based drug design;with the potential to guide experimental synthesis and enzyme assay testing. © 2024, The Authors. All rights reserved.

关键词： Coronavirus

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Atomistic insights into highly active reconstructed edges of monolayer 2H-WSe2 photocatalyst (vol 13, 1256, 2022)

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NATURE COMMUNICATIONS 2022年第1期13卷 1256-1256页

作者： Qorbani, Mohammad Sabbah, Amr Lai, Ying-Ren Kholimatussadiah, Septia Quadir, Shaham Huang, Chih-Yang Shown, Indrajit Huang, Yi-Fan Hayashi, Michitoshi Chen, Kuei-Hsien Chen, Li-Chyong Center for Condensed Matter Sciences National Taiwan University Taipei 10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei 10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei 10617 Taiwan On leave from Tabbin Institute for Metallurgical Studies Tabbin Helwan 109 Cairo 11421 Egypt Department of Physics National Taiwan University Taipei 10617 Taiwan Nano Science and Technology Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Institute of Physics Academia Sinica Taipei 11529 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Physics National Central University Taoyuan City 32001 Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei 10617 Taiwan Department of Chemistry Hindustan Institute of Technology and Science Chennai 603103 India

Ascertaining the function of in-plane intrinsic defects and edge atoms is necessary for developing efficient low-dimensional photocatalysts. We report the wireless photocatalytic CO2 reduction to CH4 over reconstructed edge atoms of monolayer 2H-WSe2 artificial leaves. Our first-principles calculations demonstrate that reconstructed and imperfect edge configurations enable CO2 binding to form linear and bent molecules. Experimental results show that the solar-to-fuel quantum efficiency is a reciprocal function of the flake size. It also indicates that the consumed electron rate per edge atom is two orders of magnitude larger than the in-plane intrinsic defects. Further, nanoscale redox mapping at the monolayer WSe2–liquid interface confirms that the edge is the most preferred region for charge transfer. Our results pave the way for designing a new class of monolayer transition metal dichalcogenides with reconstructed edges as a non-precious co-catalyst for wired or wireless hydrogen evolution or CO2 reduction reactions. Systematically study of in-plane intrinsic defects and edge atoms is important to guide the design of low-dimensional photocatalysts. Here the authors investigate photocatalytic CO2 reduction to CH4 over reconstructed edge atoms of monolayer semiconducting WSe2.

关键词： Photocatalysis Two-dimensional materials Photocatalysis

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Enhanced electrochemical performance of a LiFePO4 cathode with an environmentally friendly pectin/polyethylene glycol binder

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Journal of Power Sources 2024年 613卷

作者： Chen, Yan-Ruei Chen, Liang-Yu Chung, Chin-Yi Su, Yu-Hsuan Wu, Feng-Yu Hsu, Tsung-Ming Chi, Po-Wei Wu, Phillip M. Chang-Liao, Kuei-Shu Tang, Hong-Yi Wu, Maw-Kuen Institute of Physics Academia Sinica 128 Section 2 Academia Road Taipei11529 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica and National Tsing Hua University 128 Section 2 Academia Road Taipei11529 Taiwan Department of Engineering and System Science National Tsing Hua University 101 Section 2 Kuang-Fu Road Hsinchu300044 Taiwan College of Science National Chung Hsing University 145 Xingda Road South District Taichung402 Taiwan Department of Applied Chemistry National Chi-Nan University 1 University Road Puli Nantou545301 Taiwan

The advancement of lithium-ion battery technology relies on the development of materials that not only improve performance but also align with environmental sustainability. This work presents a novel water-based pectin-PEG binder for LiFePO4 cathodes that combines eco-friendliness with electrochemical innovation. The binder material is made by mixing pectin, a flexible natural substance, with polyethylene glycol through a radical copolymerization process. This combination gives the binder both flexibility and a boost in electrical performance. Our experimental results demonstrate that LFP cathodes with this binder have an intriguing self-healing ability in comparison with the conventional PVDF binder, enhanced charge-discharge capacities, improved cycling stability, and higher ionic conductivity. Specifically, electrodes utilizing the pectin-PEG binder exhibit an impressive retention of discharge capacity. They maintain roughly 150 mAh g−1 after 500 cycles at 1C with 99% retention, and about 141 mAh g−1 with 97% retention at 3C. Cyclic voltammetry (CV) confirms that the PP binder maintains its ionic diffusion properties at high sweep rates, whereas galvanostatic intermittent titration technique reveals a much higher lithium ion diffusion coefficient (DLi+) within the operational voltage range of the LFP-PP250 electrodes. These findings establish an attractive direction for the development of electrodes for high-energy density, sustainable lithium-ion batteries. © 2024 Elsevier B.V.

关键词： Lithium compounds

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Nonlinear and Nonreciprocal Transport Effects in Untwinned Thin Films of Ferromagnetic Weyl Metal SrRuO3

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Physical Review X 2024年第1期14卷 011022-011022页

作者： Uddipta Kar Elisha Cho-Hao Lu Akhilesh Kr. Singh P. V. Sreenivasa Reddy Youngjoon Han Xinwei Li Cheng-Tung Cheng Song Yang Chun-Yen Lin I-Chun Cheng Chia-Hung Hsu David Hsieh Wei-Cheng Lee Guang-Yu Guo Wei-Li Lee Institute of Physics Academia Sinica Nankang Taipei 11529 Taiwan Nano Science and Technology Taiwan International Graduate Program Academia Sinica and National Taiwan University Taipei Taiwan Department of Physics National Taiwan University Taipei 10617 Taiwan Department of Physics California Institute of Technology Pasadena California 91125 USA Scientific Research Division National Synchrotron Radiation Research Center Hsinchu 30076 Taiwan Graduate Institute of Photonics and Optoelectronics National Taiwan University Taipei Taiwan Department of Physics Applied Physics and Astronomy Binghamton University Binghamton New York 13902 USA Physics Division National Center for Theoretical Sciences Taipei 10617 Taiwan

The identification of distinct charge transport features, deriving from nontrivial bulk band and surface states, has been a challenging subject in the field of topological systems. In topological Dirac and Weyl semimetals, nontrivial conical bands with Fermi-arc surface states give rise to negative longitudinal magnetoresistance due to chiral anomaly effect and unusual thickness dependent quantum oscillation from Weyl-orbit effect, which were demonstrated recently in experiments. In this work, we report the experimental observations of large nonlinear and nonreciprocal transport effects for both longitudinal and transverse channels in an untwinned Weyl metal of SrRuO3 thin film grown on a SrTiO3 substrate. From rigorous measurements with bias current applied along various directions with respect to the crystalline principal axes, the magnitude of nonlinear Hall signals from the transverse channel exhibits a simple sinα dependence at low temperatures, where α is the angle between bias current direction and orthorhombic [001]o, reaching a maximum when current is along orthorhombic [11¯0]o. On the contrary, the magnitude of nonlinear and nonreciprocal signals in the longitudinal channel attains a maximum for bias current along [001]o, and it vanishes for bias current along [11¯0]o. The observed α-dependent nonlinear and nonreciprocal signals in longitudinal and transverse channels reveal a magnetic Weyl phase with an effective Berry curvature dipole along [11¯0]o from surface states, accompanied by 1D chiral edge modes along [001]o.

关键词： Electrical conductivity Hall effect Quantum transport Topological materials Topological phases of matter Transport phenomena Magnetic thin films Thin films Weyl semimetal Boltzmann theory Continuous symmetries in condensed matter Epitaxy Film deposition Hall bar Methods in transport Resistivity measurements Symmetries in condensed matter Transport techniques

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