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Resolving Contradictory Estimates of Band Gaps of Bulk PdSe2: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

arXiv

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arXiv 2025年

作者： Florio, Fred Camarasa-Gómez, María Ohad, Guy Naveh, Doron Kronik, Leeor Ramasubramaniam, Ashwin Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Institute for Nanotechnology and Advanced Materials Bar-Ilan University Ramat Gan52900 Israel Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States

Palladium diselenide (PdSe2)—a layered van der Waals material—is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the number of layers. However, there continues to be disagreement over the precise nature and value of the optical band gap of bulk PdSe2, owing to the rather small value of this gap that complicates experimental measurements and their interpretation. Here, we design and employ a Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional to investigate the electronic bandstructures and optical absorption spectra of bulk and monolayer PdSe2. In particular, we account carefully for the finite exciton center-of-mass momentum within a time-dependent WOT-SRSH framework to calculate the indirect optical gap and absorption onset accurately. Our results agree well with the best available photoconductivity measurements, as well as with state-of-the-art many-body perturbation theory calculations, confirming that bulk PdSe2 has an optical gap in the mid-infrared (upper-bound of 0.44 eV). More generally, this work further bolsters the utility of the WOT-SRSH approach for predictive modeling of layered semiconductors. Copyright © 2025, The Authors. All rights reserved.

关键词： Layered semiconductors

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Technological Evolution of Image Sensing Designed by Nanostructured materials

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ACS materials LETTERS 2023年第4期5卷 1027-1060页

作者： Iqbal, Muhammad Aamir Malik, Maria Le, Top Khac Anwar, Nadia Bakhsh, Sunila Shahid, Wajeehah Shahid, Samiah Irfan, Shaheen Al-Bahrani, Mohammed Morsy, Kareem Do, Huy-Binh Ponnusamy, Vinoth Kumar Pham, Phuong V. School of Materials Science and Engineering Zhejiang University Hangzhou 310027 China Centre of Excellence in Solid State Physics University of the Punjab Lahore 54590 Pakistan Faculty of Materials Science and Technology University of Science Ho Chi Minh City 700000 Vietnam Vietnam National University Ho Chi Minh City 700000 Vietnam School of Materials Science and Engineering Tsinghua University Shaw Technical Science Building Haidian District Beijing 100084 China Department of Physics The University of Lahore Lahore 54000 Pakistan Department of Physics Balochistan University of Information Technology Engineering and Management Sciences Quetta 08770 Pakistan Institute of Molecular Biology and Biotechnology The University of Lahore Lahore 54000 Pakistan Chemical Engineering and Petroleum Industries Department Al-Mustaqbal University College Babylon 51001 Iraq Biology Department College of Science King Khalid University Abha 61421 Saudi Arabia Faculty of Applied Science Ho Chi Minh City University of Technology and Education Thu Duc City 700000 Vietnam Department of Medicinal and Applied Chemistry Kaohsiung Medical University (KMU) Kaohsiung City 807 Taiwan Research Center for Precision Environmental Medicine Kaohsiung Medical University (KMU) Kaohsiung City 807 Taiwan Department of Medical Research Kaohsiung Medical University Hospital (KMUH) Kaohsiung City 807 Taiwan Department of Chemistry National Sun Yat-sen University Kaohsiung 804 Taiwan Department of Physics College of Science National Sun Yat-Sen University Kaohsiung 80424 Taiwan

Imaging sensing holds a remarkable place in modern electronics and optoelectronics for the complementary metal-oxide-semiconductor integration of high-speed optical communications and photodetection with the merits of high-speed operation, cost-effectiveness, and noncomplex fabrication. The optimum quality of image sensing relies on noise, sensitivity, power consumption, voltage operation, and speed imaging to access and compete with the state-of-the-art image sensing devices in the industry. Many studies have been conducted to address these issues;however, performance has not yet been optimized and solutions are still in the works. In this review, we briefly provide information on recent advances in image sensing using nanostructured emerging materials through nanofabrication integration including the technology evolution on traditional and modern technology platforms, general mechanisms, classification, and actual applications as well as existing limitations. Finally, new challenges and perspectives for the future trends of image sensing and their possible solutions are also discussed.

关键词： Absorption Color Infrared light Quantum dots Sensors

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Aggregation-induced emission luminogens for highly effective microwave dynamic therapy

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Bioactive materials 2022年第1期7卷 112-125页

作者： Nil Kanatha Pandey Wei Xiong Lingyun Wang Wei Chen Brian Bui Jian Yang Eric Amador Mingli Chen Christina Xing Aseem Atul Athavale Yaowu Hao Wirya Feizi Lloyd Lumata Department of Physics The University of Texas at ArlingtonArlingtonTX 76019USA Key Laboratory of Functional Molecular Engineering of Guangdong Province School of Chemistry and Chemical EngineeringSouth China University of TechnologyGuangzhou510640China Department of Biomedical Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA Department of Chemistry College of SciencesNortheastern UniversityBox 332Shenyang 110819China Department of Materials Science and Engineering The University of Texas at ArlingtonArlingtonTX 76019USA Department of Physics The University of Texas at Dallas800 West Campbell RoadRichardsonTX 75080USA

Aggregation-induced emission luminogens(AIEgens)exhibit efficient cytotoxic reactive oxygen species(ROS)generation capability and unique light-up features in the aggregated state,which have been well explored in image-guided photodynamic therapy(PDT).However,the limited penetration depth of light in tissue severely hinders AIEgens as a candidate for primary or adjunctive therapy for clinical ***,microwaves(MWs)show a distinct advantage for deeper penetration depth in tissues than ***,for the first time,we report AIEgen-mediated microwave dynamic therapy(MWDT)for cancer *** found that two AIEgens(TPEPy-I and TPEPy-PF6)served as a new type of microwave(MW)sensitizers to produce ROS,including singlet oxygen(1O2),resulting in efficient destructions of cancer *** results of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide(MTT)and live/dead assays reveal that the two AIEgens when activated by MW irradiation can effectively kill cancer cells with average IC-50 values of 2.73 and 3.22μM,***,the ability of the two AIEgens to be activated by MW not only overcomes the limitations of conventional PDT,but also helps to improve existing MW ablation therapy by reducing the MW dose required to achieve the same therapeutic outcome,thus reducing the occurrence of side-effects of MW radiation.

关键词： AIEgens Microwaves Photodynamic therapy Reactive oxygen species Microwave ablation Cancer treatment Singlet oxygen

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molecular origin for toughness of hydrogel artificial spider silk for surgical sutures

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science China Chemistry 2025年

作者： Jiatian Li Abdul Qadeer Khan Weiqiang Zhao Zhipeng Lai Qiankun Bao Muhammad Rafique Fazhi Ye Jie Bai Qiang Zhou Liqiang Mai Zongqian Wang Enzhao Liu Xiang Zhou Zunfeng Liu Chemical Engineering College Inner Mongolia University of Technology Tianjin Key Laboratory of Ionic-Molecular Function of Cardiovascular Disease Department of Cardiology Tianjin Institute of CardiologyThe Second Hospital of Tianjin Medical University State Key Laboratory of Medicinal Chemical Biology Key Laboratory of Functional Polymer Materials Tianjin Key Laboratory of Functional Polymer Materials College of Chemistry Nankai University School of Biomedical Engineering and Med-X Research Institute Shanghai Jiao Tong University State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Tianjin First Central Hospital School of Textile and Garment Anhui Polytechnic University Department of Science School of Traditional Chinese Pharmacy China Pharmaceutical University

The pursuit of biomimetic fibers with simultaneous high toughness and strength persists, despite their inherent ***, for artificial spider silk based on gel fiber, it is still unclear for the molecular chain attributes related to the improvement of the strength and toughness. Here, a hydrogel fiber was prepared by mimicking the molecular structure of natural spider silk, and we delved into the molecular chain structure characteristics related to the strength, toughness and damping capacity of gel fiber, such as crosslinking density, molecular chain orientation and hydrogen bond interaction. The results indicate that a certain increase in crosslinking density and molecular chain orientation contributes to the enhancement of tensile strength, while the toughness and damping remain essentially unaltered. The thermal dissociation of hydrogen bond could enhance the toughness in a specific range, while the humidity destruction of hydrogen bond would reduce the *** well-regulation control of the weight ratio of polyacrylamide （PAM） to poly（acrylic acid）(PAA), the PAM@PAA gel fibers could reach maximum breaking strength of 1.02 GPa, maximum toughness of 149 MJ m-3, and damping capacity of 95%.PAM@PAA gel fiber has demonstrated excellent wound healing performance and biocompatibility in vivo evaluation as a surgical suture, which indicates its potential in biomedical applications.

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Effects of carbon dioxide concentration and swine wastewater on the cultivation of Chlorella vulgaris FSP-E and bioethanol production from microalgae biomass

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Applied Energy 2024年 369卷

作者： Condor, Billriz E. de Luna, Mark Daniel G. Lacson, Carl Francis Z. Acebu, Paula Isabel G. Abarca, Ralf Ruffel M. Nagarajan, Dillirani Lee, Duu-Jong Chang, Jo-Shu Energy Engineering Program National Graduate School of Engineering University of the Philippines Diliman Quezon City Philippines Quezon City1101 Philippines Department of Chemical Engineering University of the Philippines Diliman Quezon City1101 Philippines Center of Excellence in Environmental Catalysis and Adsorption Thammasat University Pathum Thani12121 Thailand Department of Chemical Engineering and Technology Mindanao State University-Iligan Institute of Technology Iligan City9200 Philippines College of Hydrosphere Science Institute of Aquatic Science and Technology National Kaohsiung University of Science and Technology Kaohsiung City811532 Taiwan Department of Mechanical Engineering City University of Hong Kong Kowloon Tang Hong Kong Department of Chemical and Materials Engineering Tunghai University 407 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Chemical Engineering National Cheng Kung University Tainan701 Taiwan Department of Chemical Engineering and Materials Science Yuan Ze University Chung-Li Taiwan

The study investigated the potential of wastewater-derived microalgae as a cost-effective feedstock for bioethanol production. The influence of CO2 loading, use of swine wastewater as a nutrient source, effect of micronutrients in the cultivation media, and scale-up of Chlorella vulgaris FSP-E was conducted. Results showed that 2% CO2, 25% swine wastewater, 500 mg/L sodium nitrate, 40 mg/L K2HPO4, 75 mg/L MgSO4, and 6 mg/L citric acid were optimal for maximal biomass production, nitrate removal, and carbohydrate accumulation in BG-11 medium. The maximum biomass and carbohydrate content obtained in this study were 35-fold and 60%, respectively. Scaling up to 5 L volume was challenging due to illumination, aeration, and mixing issues. The obtained carbohydrate-rich biomass was subjected to mild sulfuric acid hydrolysis and subsequently used for bioethanol fermentation. The hydrolysate was composed solely of glucose and galactose and was converted into bioethanol within 8 h by Saccharomyces cerevisiae with an ethanol yield of 0.22 ± 0.01 g ethanol per g biomass. Further exploration of effective lighting and mixing strategies are recommended to realize economically viable microalgal biofuels. © 2024 Elsevier Ltd

关键词： Biomass

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On-surface growth of transition-metal cobalt nanoclusters using a 2D crown-ether array

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Journal of materials Chemistry C 2023年第3期12卷 874-883页

作者： Yamada, Toyo Kazu Nemoto, Ryohei Nishino, Fumi Hosokai, Takuya Wang, Chi-Hsien Horie, Masaki Hasegawa, Yuri Kera, Satoshi Krüger, Peter Department of Materials Science Chiba University 1-33 Yayoi-Cho Inage-ku Chiba263-8522 Japan Molecular Chirality Research Centre Chiba University 1-33 Yayoi-cho Inage-ku Chiba263-8522 Japan National Metrology Institute of Japan National Institute of Advanced Industrial Science and Technology Tsukuba Central 5 1-1-1 Higashi Ibaraki Tsukuba305-8565 Japan Department of Chemical Engineering National Tsing Hua University 101 Sec. 2 Kuang-Fu Road Hsinchu30013 Taiwan Institute for Molecular Science Myodaiji Okazaki444-8585 Japan

Advanced methods of producing nanometer-size transition metal clusters have enhanced the functionality of nanoclusters (NCs), leading to single-atom catalysis, miniaturization of spintronics media, and biomedicine. Herein, on-surface growth of transition-metal cobalt (Co) NCs in a vacuum was demonstrated using a structurally flexible two-dimensional (2D) 4,4′,5,5′-tetrabromodibenzo[18]crown-6 ether (BrCR) ring molecular array, prepared on an atomically flat noble metal Cu(111) surface. Then, we successfully produced two different sizes (∼1.5 nm and ∼3.6 nm) of Co NCs using the trapping ability of BrCR. The growth and electronic structures of Co NCs were investigated by low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and angle-resolved photoelectron spectroscopy (ARPES) in an ultrahigh vacuum. DFT calculations unveiled the energetically stable adsorption sites. The growth process of Co NCs is governed by the electronic π-d hybridization between BrCR and Co. Once the Co atom was trapped, it became a nucleation center, around which other Co atoms gathered to form a nanocluster. In contrast to the standard behavior of crown ether molecules in solution, the stable position of the trapped metal atom is not at the center of the crown ring but at the BrCR edge, where the Co atom is located below the side substituents. © 2024 The Royal Society of Chemistry.

关键词： Nanoclusters

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Erratum to:Multi-stage anisotropic etching of two-dimensional heterostructures

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Nano Research 2022年第7期15卷 6790-6791页

作者： Lin Li Jichen Dong Dechao Geng Menghan Li Wei Fu Feng Ding Wenping Hu Hui Ying Yang Institute of Molecular Plus Tianjin UniversityTianjin 300072China Center for Multidimensional Carbon Materials Institute for Basic Science(IBS)Ulsan 44919Republic of Korea Pillar of Engineering Product Development Singapore University of Technology and DesignSingapore 487372Singapore Tianjin Key Laboratory of Molecular Optoelectronic Sciences Department of ChemistrySchool of ScienceTianjin University and Collaborative Innovation Center of Chemical Science and EngineeringTianjin 300072China Institute of Materials Research and Engineering(IMRE) Agency for ScienceTechnologyand Research(A*STAR)Singapore 138634Singapore Department of Materials Science and Engineering Ulsan National Institute of Science and Technology(UNIST)Ulsan 44919Republic of Korea

Erratum to Nano Research 2022,15(6):4909−4915 https://***/10.1007/s12274-022-4193-x The affiliation of the author“Feng Ding”was unfortunately mistakenly *** error did not affect any of the content and conclusions from the published *** addition,one funding was unfortunately *** error did not affect any of the content and conclusions from the published paper.

关键词： conclusions anisotropic content

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Computational Reverse engineering Analysis of Scattering Experiments Method for Interpretation of 2D Small-Angle Scattering Profiles (CREASE-2D)

arXiv

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arXiv 2024年

作者： Akepati, Sri Vishnuvardhan Reddy Gupta, Nitant Jayaraman, Arthi Data Science Program University of Delaware NewarkDE19716 United States Department of Chemical and Biomolecular Engineering University of Delaware NewarkDE19716 United States Department of Materials Science and Engineering University of Delaware NewarkDE19716 United States

Characterization of structural diversity within soft materials is key for engineering new materials for various applications. Small-angle scattering (SAS) is a widely used characterization technique that provides structural information in soft materials at varying length scales (nm to microns). The typical output of a SAS measurement is the scattered intensity I(q) as a function of q, the scattered wavevector with respect to the incident wave. The scattered wavevector q is represented by its magnitude |q| ≡ q (in inverse distance units) and azimuthal angle θ. While structures with isotropic spatial arrangement can be interpreted by analysis of azimuthally averaged one-dimensional (1D) scattering profile, to understand anisotropic spatial arrangements, one has to interpret the two-dimensional (2D) scattering profile, I(q, θ). Manual interpretation of such 2D profiles is complicated, and usually involves fitting of approximate analytical models to azimuthally averaged sections of the 2D profile. In this paper, we present a new method called CREASE-2D that interprets, without any azimuthal averaging, the entire 2D scattering profile, I(q, θ), and outputs the relevant structural features. CREASE-2D is an extension of the ‘computational reverse engineering analysis for scatting experiments’ (CREASE) method that has been used successfully to analyze 1D SAS profiles for a variety of soft materials. CREASE uses a genetic algorithm for optimization and an artificial neural network (ANN) as the surrogate machine learning (ML) model for fast calculation of 1D ‘computed’ scattering profiles that are then compared to the experimental 1D scattering profiles in the optimization. CREASE-2D goes beyond CREASE by enabling analysis of 2D scattering profiles, which is far more challenging to interpret than the azimuthally averaged 1D profiles. Further, we use XGBoost as the surrogate ML model in CREASE-2D, in place of ANNs, to relate structural features to the I(q, θ) profile. The CREA

关键词： Inverse problems

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Laser fabrication of functional micro-supercapacitors

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Journal of Energy Chemistry 2021年第8期30卷 642-665,I0014页

作者： Ying Wang Yang Zhao Liangti Qu Key Laboratory of Cluster Science Ministry of Education of ChinaBeijingKey Laboratory of Photoelectronic/Electrophotonic Conversion MaterialsSchool of Chemistry and Chemical EngineeringBeijing Institute of Technology100081 BeijingChina Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Department of ChemistryTsinghua University100084 BeijingChina

Due to the rapid development of portable,wearable and implantable electronics in the fields of mobile communications,biomonitoring,and aerospace or defense,there is an increasing demand for miniaturized and lightweight energy storage ***-supercapacitors(MSCs)possessing long lifetime,high power density,environment friendliness and safety,have attracted great attention *** the performance of the MSCs is mainly related to the structure of the active electrode,there is a great need to explore the efficient fabricating strategies to deterministically coordinate the structure and functionality of *** that laser technology possesses many superior features of facility,high-precision,low-cost,high-efficiency,shape-adaptability and maneuverability,herein we summarize the development of laser technologies in MSCs manufacturing,along with their strengths and *** current achievements and challenges are also highlighted and discussed,aiming to provide a valuable reference for the rational design and manufacture of MSCs in the future.

关键词： Laser technology Micromachining Energy storage Micro-supercapacitor Integration

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Measuring 3D Chemistry at 1 nm Resolution with Fused Multi-Modal Electron Tomography

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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 1394-1395页

作者： Schwartz, Jonathan Di, Zichao Wendy Jiang, Yi Cho, Min Gee Qian, Yiwen Gu, Junsi Rozeveld, Steve Ercius, Peter Fessler, Jeffrey A. Xu, Ting Scott, Mary Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI United States Mathematics and Computer Science Division Argonne National Laboratory Lemont IL United States Advanced Photon Source Argonne National Laboratory Lemont IL United States Department of Materials Science and Engineering University of California at Berkeley Berkeley CA United States National Center for Electron Microscopy Lawrence Berkeley National Laboratory Berkeley CA United States Dow Chemical Co. Midland MI United States Department of Electrical Engineering and Computer Science University of Michigan Ann Arbor MI United States Materials Science Division Lawrence Berkeley National Laboratory Berkeley CA United States Applied Physics Program University of Michigan Ann Arbor MI United States

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