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TiO2 Hole Transport Layer Incorporated in a Thermally Evaporated Sb2Se3 Photoelectrode Exhibiting Low Onset Potential for Photoelectrochemical Applications

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Energy and Fuels 2024年第17期38卷 16936-16948页

作者： Xavier, Thatheyus Peter Piraviperumal, Malar Kuo, Chih-Yu Govindasamy, Mani Thinfilm Photovoltaics Laboratory Department of Physics and Nanotechnology SRM Institute of Science and Technology Tamil Nadu Kattankulathur603203 India Department of Chemical Engineering & Biotechnology National Taipei University of Technology Taipei City10608 Taiwan Research Center for Intelligence Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan Department of Research and Innovation Saveetha School of Engineering SIMATS Chennai602105 India Taipei10608 Taiwan International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City243303 Taiwan

Developing cost-effective photoelectrodes with a low band gap in the NIR-visible regions remains a challenge to achieve effective hydrogen production. We report the details of superstrate-configured photocathodes, consisting of antimony selenide (Sb2Se3) light absorbing layers with titanium dioxide (TiO2) as a hole transport layer, exhibiting the capability for hydrogen evolution with broad range light absorption enabled by the low band gap value of ∼1.2 eV of Sb2Se3. Strong anisotropy is a significant characteristic property of Sb2Se3, allowing superior electrical transportation along the [hkl] crystallographic orientation, which is obtained via close space evaporation of presynthesized bulk material at a growth temperature of 250 °C, over the solution-processed TiO2 film on a fluorine-doped tin oxide (FTO) substrate. The superstrate-configured FTO/TiO2/Sb2Se3 photocathode exhibited a photocurrent density of 100 μA cm-2 at −0.3 V vs RHE in 0.5 M H2SO4 under 1 sun illumination. To further improve photocurrent density, Pt as a cocatalyst was deposited over Sb2Se3 that led to enhanced photocurrent to 3 mA cm-2 at −0.3 V vs RHE in 0.5 M H2SO4 under 1 sun illumination. Despite the relatively lower photocurrent observed, which resulted due to a large conduction band offset (ΔECB = 0.99 eV) of the TiO2/Sb2Se3 interface in a superstrate configuration, a significantly lower onset potential of −0.1 V vs RHE was observed. The results are encouraging due to the low band gap of Sb2Se3, photocorrosion stability, and straightforward fabrication, which is expected to assist for significant outcomes. © 2024 American Chemical Society.

关键词： Titanium dioxide

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Novel Circuit Design for a 3D Position Sensitive Scintillation TOF-PET Detector that Achieves ~100 ps CTR

Novel Circuit Design for a 3D Position Sensitive Scintillati...

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2022 IEEE Nuclear Science Symposium, Medical Imaging Conference, and Room Temperature Semiconductor Detector Conference, IEEE NSS MIC RTSD 2022

作者： Pourashraf, Shirin Zhao, Zhixiang Innes, Derek Gonzalez-Montoro, Andrea Cates, Joshua W. Levin, Craig S. Stanford University Department of Radiology StanfordCA94305 United States Lawrence Berkeley National Laboratory Applied Nuclear Physics Program BerkeleyCA94720 United States Stanford University Molecular Imaging Program Departments of Radiology Bioengineering Physics and Electrical Engineering StanfordCA94305 United States The School of Biomedical Engineering Shanghai Jiao Tong University Shanghai China

ISBN: (纸本)9781665488723

We have built a scalable mixed-signal readout circuit for a 3D position sensitive PET detector that achieves ~100 ps FWHM CTR. For this work we used individual 3×3×3 mm3 and 3×3×10 mm3 LGSO crystals, as well as 2×4 arrays of 3×3×10 mm3 crystals side-coupled to arrays of 3.16×3.16 mm2 SiPMs. The preliminary results verify that the CPLD is able to resolve 3D interaction positions along the array with © 2022 IEEE.

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MAZENET: AN ACCURATE, FAST, & SCALABLE DEEP LEARNING SOLUTION FOR STEINER MINIMUM TREES

arXiv

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arXiv 2024年

作者： Ramos, Gabriel Díaz Arikan, Toros Baraniuk, Richard G. Rice University United States Department of Electrical and Computer Engineering Smalley-Curl Institute Applied Physics Program United States

The Obstacle Avoiding Rectilinear Steiner Minimum Tree (OARSMT) problem, which seeks the shortest interconnection of a given number of terminals in a rectilinear plane while avoiding obstacles, is a critical task in integrated circuit design, network optimization, and robot path planning. Since OARSMT is NP-hard, exact algorithms scale poorly with the number of terminals, and so practical solvers sacrifice accuracy for large problems. We propose and study MazeNet, a deep learning-based method that learns to solve the OARSMT from data. MazeNet re-frames OARSMT as a maze-solving task that can be addresssed with a recurrent convolutional neural network (RCNN). A key hallmark of MazeNet is its scalability: we only need to train the RCNN blocks on mazes with a small number of terminals;mazes with a larger number of terminals can be solved simply by replicating the same pre-trained blocks to create a larger network. Across a wide range of experiments, MazeNet achieves perfect OARSMT-solving accuracy, with significantly reduced runtime compared to classical exact algorithms, and with the ability to handle larger numbers of terminals than state-of-the-art approximate algorithms. © 2024, CC BY.

关键词： Convolutional neural networks

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Nonequilibrium Continuous Transition in a Fast Rotating Turbulence

arXiv

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arXiv 2025年

作者： Lohani, Chandra Shekhar Nayak, Suraj Kumar Seshasayanan, Kannabiran Shukla, Vishwanath Department of Physics Indian Institute of Technology Kharagpur Kharagpur721 302 India Department of Applied Mechanics & Biomedical Engineering Indian Institute of Technology Madras600036 India

We study the saturation of three-dimensional unstable perturbations on a fast rotating turbulent flow using direct numerical simulations (DNSs). Under the effect of Kolmogorov forcing, a transition between states dominated by coherent two-dimensional modes to states with three-dimensional variations (quasi-two-dimensional) is observed as we change the global rotation rate. We find this akin to a critical phenomenon, wherein the order parameter scales with the distance to the critical point raised to an exponent. The exponent itself deviates from the predicted mean field value. Also, the nature of the fluctuations of the order parameter near the critical point indicate the presence of on-off intermittency. The critical rotation rate at which the transition occurs exhibits a linear scaling behaviour with the forcing wave number. A reduced model based on linear stability analysis is used to find the linear threshold estimates;we find these to be in good agreement with the 3D nonlinear DNS results. Copyright © 2025, The Authors. All rights reserved.

关键词： Turbulent flow

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Anomalous properties of spark plasma sintered boron nitride solids

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Materials Today 2025年 86卷 42-51页

作者： Biswas, Abhijit Serles, Peter Alvarez, Gustavo A. Schimpf, Jesse Hache, Michel Kong, Jonathan Demingos, Pedro Guerra Yuan, Bo Pieshkov, Tymofii S. Li, Chenxi Puthirath, Anand B. Gao, Bin Gray, Tia Zhang, Xiang Murukeshan, Jishnu Vajtai, Robert Dai, Pengcheng Singh, Chandra Veer Howe, Jane Zou, Yu Martin, Lane W. Clancy, James Patrick Tian, Zhiting Filleter, Tobin Ajayan, Pulickel M. Department of Materials Science and Nanoengineering Rice University HoustonTX77005 United States Department of Mechanical & Industrial Engineering University of Toronto 5 King's College Road TorontoM5S 3G8 Canada Sibley School of Mechanical and Aerospace Engineering Cornell University IthacaNY14853 United States Department of Materials Science and Engineering University of California Berkeley94720 United States Department of Materials Science and Engineering University of Toronto 184 College St TorontoM5S 3E4 Canada Department of Physics and Astronomy McMaster University HamiltonL8S 4M1 Canada Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics and Astronomy Rice University HoustonTX77005 United States Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley94720 United States

Hexagonal boron nitride (h-BN) is a brittle ceramic with a layered structure, however, recent experiments have suggested that inter-layer structural engineering could be key to new structural and functional properties. Here we report the scalable bulk synthesis of high-density crystalline h-BN solids, by using high-temperature spark plasma sintering (SPS) of h-BN powders, which show high values of mechanical strength, ductility, dielectric constant, thermal conductivity, and exceptional neutron radiation shielding capability. Through exhaustive characterizations we reveal that SPS induces non-basal plane crystallinity, twisting of layers, and facilitates inter-grain fusion with a high degree of in-plane alignment across macroscale dimensions, resulting in near-theoretical density and improved properties. Our findings highlight the importance of material design, via new approaches such as layer twisting and interlayer interconnections, to create novel ceramics with properties that could go beyond their intrinsic limits. © 2025

关键词： Ductility

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Vibrational entropies of oxygen vacancy formation in metal oxides

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Physical Review Materials 2024年第5期8卷 055407-055407页

作者： Bianca Baldassarri Jiangang He Christopher Wolverton Graduate Program in Applied Physics Northwestern University Evanston Illinois 60208 USA Department of Materials Science and Engineering Northwestern University Evanston Illinois 60208 USA

Oxygen vacancies play a key role in many energy-related applications, and the investigation of the thermodynamic forces driving their formation across different materials can be tackled through the use of ab initio methods. In this context, however, computational studies targeting finite-temperature properties such as entropy remain scarce. Wider-ranging studies are of interest to deepen the understanding of the role of the entropy of oxygen vacancy formation and its different components in processes like the ones involved in solar thermochemical hydrogen (STCH) production, and to investigate the existence of common trends and differences between materials. In this work, we use density functional theory and harmonic phonon calculations to compute the vibrational entropy of oxygen vacancy formation (ΔSvib) for 10 different metal oxide compounds. The computation is carried out by taking the difference between the vibrational entropy of a vacancy-containing and a pristine structure, while the entropic contribution from the final gaseous state of the oxygen lost from the material is accounted for separately with a gas entropy term. We first examine the temperature dependence of ΔSvib and highlight the presence of an initial peak around room temperature, followed by a steady decrease resulting from the presence of an additional O atom (the one becoming vacant) in the defect-free structure. We then inspect the atomic contributions to ΔSvib, and highlight similarities and differences between compounds. Finally, we consider other significant sources of entropy, and find ΔSvib to provide a smaller, yet non-negligible, contribution to the total entropy of vacancy formation. We also compare the temperature dependence of ΔSvib to that of the gas entropy, and show that the two largely counterbalance each other at high temperatures.

关键词： Entropy Hydrogen production Density functional theory

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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

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Journal of Physical Chemistry A 2022年第49期126卷 9154-9164页

作者： Li, Wenfei Ou, Qi Chen, Yixiao Cao, Yu Liu, Renxi Zhang, Chunyi Zheng, Daye Cai, Chun Wu, Xifan Wang, Han Chen, Mohan Zhang, Linfeng AI for Science Institute Beijing100080 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States HEDPS CAPT College of Engineering School of Physics Peking University Beijing100871 China Department of Physics Temple University PhiladelphiaPA19122 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China DP Technology Beijing100080 China

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), an ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model and then use the DeePKS model to label a much larger amount of configurations to train an ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open source and ready for use in various applications. © 2022 The Journal of Physical Chemistry A. All right reserved.

关键词： Density functional theory

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Systematic designs of single metal compounds synthesized using ammonia fluoride-based complex as structure directing agents for energy storage

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Journal of Colloid and Interface Science 2023年第PartA期652卷 294-304页

作者： Kuo, Tsung-Rong Zher Yu, You Wu, Chung-Hsien Lee, Pin-Yan Kongvarhodom, Chutima Chen, Hung-Ming Husain, Sadang Yougbaré, Sibidou Lin, Lu-Yin International PhD Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Graduate Institute of Nanomedicine and Medical Engineering College of Biomedical Engineering Taipei Medical University Taipei11031 Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei Taiwan Department of Chemical Engineering King Mongkut's University of Technology Thonburi 126 Pracha-u-thit Toong-kru Bangkok10140 Thailand Gingen technology Co. LTD. Rm. 7 10F. No.189 Sec. 2 Keelung Rd. Xinyi Dist. Taipei11054 Taiwan Department of Physics Faculty of Mathematics and Natural Science Lambung Mangkurat University Banjarmasin70124 Indonesia /Nanoro 03 B.P 7192 Ouagadougou 03 Burkina Faso

Tailoring morphology and composition of metal organic frameworks (MOF) can improve energy storage by establishing high surface area, large porosity and multiple redox states. Structure directing agents (SDA) is functional of designing surface properties of electroactive materials. Ammonium fluoride has functional abilities for designing MOF derivatives with excellent energy storage abilities. Systematic design of MOF derivatives using ammonia fluoride-based complex as SDA can essentially create efficient electroactive materials. Metal species can also play significant roles on redox reactions, which are the main energy storage mechanism for battery-type electrodes. In this work, 2-methylimidazole, two novel SDAs of NH4BF4 and NH4HF2, and six metal species of Al, Mn, Co, Ni, Cu and Zn are coupled to synthesize MOF derivatives for energy storage. Metal species-dependent compositions including hydroxides, oxides, and hydroxide nitrates are observed. The nickel-based derivative (Ni-HBF) shows the highest specific capacitance (CF) of 698.0F/g at 20 mV/s, due to multiple redox states and advanced flower-like surface properties. The diffusion and capacitive-control contributions of MOF derivatives are also analyzed. The battery supercapacitor hybrid with Ni-HBF electrode shows a maximum energy density of 27.9 Wh/kg at 325 W/kg. The CF retention of 170.9% and Coulombic efficiency of 93.2% are achieved after 10,000 cycles. © 2023 Elsevier Inc.

关键词： Supercapacitor

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Low intensity mechanical signals promote proliferation in a cell-specific manner:Tailoring a non-drug strategy to enhance biomanufacturing yields

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Mechanobiology in Medicine 2024年第4期2卷 59-68页

作者： M.Ete Chan Christopher Ashdown Lia Strait Sishir Pasumarthy Abdullah Hassan Steven Crimarco Chanpreet Singh Vihitaben S.Patel Gabriel Pagnotti Omor Khan Gunes Uzer Clinton T.Rubin Department of Biomedical Engineering College of Engineering and Applied SciencesRenaissance School of MedicineStony Brook UniversityStony BrookNY11794-5280USA Medical Scientist Training Program Renaissance School of MedicineStony Brook UniversityStony BrookNY11794USA Department of Endocrine Neoplasia and Hormonal Disorders MD Anderson Cancer CenterHoustonTX77030USA Department of Mechanical and Biomedical Engineering College of EngineeringBoise State UniversityBoiseID83725-205USA Center for Biotechnology New York State Center for Advanced Technology in Medical BiotechnologyStony Brook UniversityStony BrookNY11794-5281USA

Biomanufacturing relies on living cells to produce biotechnology-based therapeutics,tissue engineering constructs,vaccines,and a vast range of agricultural and industrial *** the escalating demand for these bio-based products,any process that could improve yields and shorten outcome timelines by accelerating cell proliferation would have a significant impact across the *** these goals are primarily achieved using biological or chemical strategies,harnessing cell mechanosensitivity represents a promising–albeit less studied–physical pathway to promote bioprocessing endpoints,yet identifying which mechanical parameters influence cell activities has remained *** tested the hypothesis that mechanical signals,delivered non-invasively using low-intensity vibration(LIV;<1 g,10–500 Hz),will enhance cell expansion,and determined that any unique signal configuration was not equally influential across a range of cell *** frequency,intensity,duration,refractory period,and daily doses of LIV increased proliferation in Chinese Hamster Ovary(CHO)-adherent cells(t79%in 96 hr)using a particular set of LIV parameters(0.2 g,500 Hz,3-30 min/d,2 hr refractory period),yet this same mechanical input suppressed proliferation in CHO-suspension cells(-13%).Another set of LIV parameters(30 Hz,0.7 g,2-60 min/d,2 hr refractory period)however,were able to increase the proliferation of CHO-suspension cells by 210%and T-cells by 20.3%.Importantly,we also reported that T-cell response to LIV was in-part dependent upon AKT phosphorylation,as inhibiting AKT phosphorylation reduced the proliferative effect of LIV by over 60%,suggesting that suspension cells utilize mechanism(s)similar to adherent cells to sense specific LIV *** image velocimetry combined with finite element modeling showed high transmissibility of these signals across fluids(>90%),and LIV effectively scaled up to T75 ***,when LIV is tailored to the target cell populati

关键词： Biomanufacturing Cell proliferation Mechanical stimulation Biomechanics Adherent cells Suspension cells Stem cells Vibration

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Control of Magnetic Skyrmions in an Exchange Biased van der Waals Ferromagnet

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Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1710-1711页

作者： McCray, Arthur R C Lebedev, Dmitry Arpaci, Sevdenur Te Velthuis, Suzanne G E Lopez-Dominguez, Victor Amiri, Pedram Khalili Hersam, Mark C. Petford-Long, Amanda K. Phatak, Charudatta Materials Science Division Argonne National Laboratory Lemont IL United States Applied Physics Program Northwestern University Evanston IL United States Department of Materials Science and Engineering Northwestern University Evanston IL United States Department of Electrical and Computer Engineering Northwestern University Evanston IL United States

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