Article
Chemistry, Physical
Iliya Getmanskii, Stanislav A. Zaitsev, Vitaliy V. Koval, Ruslan M. Minyaev, Vladimir Minkin
Summary: Based on solid state DFT calculations, a new stable mixed-type supertetrahedral structure Ga4X with specific density and narrow band gap semiconductor properties has been studied. Molecular dynamics calculations also reveal different melting temperature ranges for the gallium-carbon and gallium-silicon structures.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Kirill N. Boldyrev, Vadim S. Sedov, Danny E. P. Vanpoucke, Victor G. Ralchenko, Boris N. Mavrin
Summary: The vibrational behavior of the germanium-vacancy (GeV) in diamond has been studied using photoluminescence spectrum and first-principles modeling. Two localized modes associated with the GeV center and neighboring carbon atoms have been identified, corresponding to the observed features in the photoluminescence spectrum.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Cihan Parlak
Summary: This study investigates the electronic and lattice properties of hexagonal SrGa2 binary system under external pressure using first-principles calculation methods. It examines fundamental quantities such as phonon dispersion curves, electronic band structures, Fermi surface topologies, and their relationship with the superconducting properties of SrGa2 material. Results show that information obtained directly from electronic band structures and Fermi surfaces is insufficient to explain the superconductivity phenomenon of these materials.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Physics, Condensed Matter
Mounir Ould-Mohamed, Tarik Ouahrani, Alfonso Munoz, Daniel Errandonea
Summary: This paper presents a theoretical study on the structural stability and physical properties of newly synthesized Ag2WS4. The results show that Ag2WS4 is thermodynamically, mechanically, and dynamically stable in a tetragonal layered structure, and has potential applications in water splitting and optoelectronic devices.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Tony Stueker, Xiya Xia, Helmut Beckers, Sebastian Riedel
Summary: Pseudo-tetrahedral nitrido trifluorides equivalent to MF3 (M=Fe, Ru, Os) and square pyramidal nitrido tetrafluorides equivalent to MF4 (M=Ru, Os) were formed by reactions of free metal atoms with NF3 and isolated in solid neon at 5 K. Their IR spectra were analyzed with quantum-chemical calculations, revealing a high-spin (3)A(2) ground state for FeF3.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Physics, Multidisciplinary
Zhenjiang Han, Han Liu, Quan Li, Dan Zhou, Jian Lv
Summary: The study found that the ideal strength of nanotwinned GaAs is 14% and 15% higher than that of single-crystal GaAs under pure and indentation shear strains, respectively, without negatively impacting its electronic performance. This increase in strength is attributed to the rearrangement of directional covalent bonds at the twin boundary.
CHINESE PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
A. Amudhavalli, R. Rajeswarapalanichamy, R. Padmavathy, M. Manikandan, M. Santhosh, K. Iyakutti
Summary: The electronic structure, elastic, optical, and thermal properties of chalcopyrite solar cell compounds were systematically studied, showing their potential as effective candidates for solar cell devices. The materials displayed direct band gap semiconducting behavior and were found to be dynamically stable, with calculated lattice constants in good agreement with existing data. Additionally, the energy band gap was observed to increase with gallium concentration, indicating the possibility of tuning the properties for specific applications.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Biochemical Research Methods
A. S. Maldonado, R. Faccio, S. B. Ramos
Summary: The vibrational and thermal properties of small Ni clusters are investigated, with a focus on the size and geometry effects. The energy comparison between the Oh and Ih geometries shows that the Ih isomers have lower energy. Molecular dynamics simulations reveal the transformation from the initial Oh geometries to the corresponding Ih ones. The vibrational density of states and heat capacity are calculated and compared with the Ni FCC bulk counterpart.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Dejan Zagorac, Jelena Zagorac, Milan Pejic, Branko Matovic, Johann Christian Schon
Summary: We report on a new class of ZnO/ZnS nanomaterials with improved electronic properties based on the wurtzite/sphalerite architecture. The semiconducting properties of these nanomaterials, including different polytypes and the effect of sulfur content on the band gap, have been investigated using theoretical methods.
Article
Materials Science, Multidisciplinary
Andrea Cepellotti, Boris Kozinsky
Summary: This study introduces a new first principles electronic transport model that includes contributions from interband coupling and off-diagonal components, aiming to explain electronic transport behavior in narrow gap semiconductors. Experimental results show that interband tunneling dominates the electron transport dynamics at low doping concentrations.
MATERIALS TODAY PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Hassan Denawi, Panaghiotis Karamanis, Michel Rerat
Summary: This study examines the electronic and magnetic properties of YSZ doped with Er3+, revealing that Er3+:YSZ is a stable antiferromagnetic semiconductor with a wide band gap. The results are obtained through spin-polarized density functional theory calculations and represent the first report on the magnetic properties of Er3+:YSZ materials at any Er3+ concentration.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Spectroscopy
Krzysztof Parlinski, Przemyslaw Piekarz
Summary: Density functional theory was used to calculate the nonresonance Raman spectra of forsterite and akermanite, demonstrating good agreement with existing published data. In akermanite, special attention is paid to B-2 and E symmetry phonon modes, labeled as mixed representations, showing repulsion between mixed modes near zone-center point.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Nanoscience & Nanotechnology
Samreen Khan, Frank Angeles, John Wright, Saurabh Vishwakarma, Victor H. Ortiz, Erick Guzman, Fariborz Kargar, Alexander A. Balandin, David J. Smith, Debdeep Jena, H. Grace Xing, Richard Wilson
Summary: The study aims to investigate the impact of bulk vibrational properties and interfacial structure on thermal transport at interfaces in wide band gap semiconductor systems. The results suggest that thermal conductance depends on the bulk phonon properties of the softer material and the interfacial structure, rather than just the vibrational similarity between the two materials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Crystallography
Surajit Basak, Andrzej Ptok
Summary: In this study, we investigated the dynamical properties of YAlSi compound and discovered the existence of chiral modes, which makes it suitable for further research on chiral phonons.
Article
Chemistry, Multidisciplinary
Zehui Peng, Ziqiang Cheng, Shanwu Ke, Yongyue Xiao, Zhaoer Ye, Zikun Wang, Tongyu Shi, Cong Ye, Xin Wen, Paul K. Chu, Xue-Feng Yu, Jiahong Wang
Summary: A flexible memristor using 2D cadmium phosphorus trichalcogenide nanosheets as the functional layer was fabricated and showed excellent resistive switching performance under different radius and over 10(3) bending times. The device mechanism was systematically investigated, and synaptic plasticity including paired-pulse facilitation and spiking timing-dependent plasticity were observed. Additionally, the linear conductance modulation capacity of the flexible memristor was utilized for decimal operation, achieving successful addition, subtraction, multiplication, and division of decimal calculation. These results demonstrate the potential of metal phosphorus trichalcogenide in novel flexible neuromorphic devices, which accelerate the application process of neuromorphic computing.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Engineering, Environmental
De Gao, Shuzhen Deng, Xiaogang Li, Yingxi Zhang, Tuan Lv, Yang He, Weijian Mao, Hui Yang, Jingwei Zhang, Paul K. Chu, Kaifu Huo
Summary: We report a dendrite-free Li composite anode with minimum volume change, which is composed of 3D interpenetrating Li and lithiophilic MoN nanosheets. The conductive 2D MoN nanosheets induce planar Li plating and suppress dendrite growth. The MoN nanosheets interwoven framework provides abundant Li accommodation sites, while Li3N generated in situ enhances the ionic conductivity and interface stability.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Xin-Da Huang, Ben-Kun Hong, Ge-Hua Wen, Shu-Hua Li, Li-Min Zheng
Summary: Photolithography is used to fabricate and control MOF-based heterostructured crystals, which can undergo a reversible structural transformation and emit blue or yellow-green light. This transformation enables the fabrication of erasable photonic barcodes. The heterostructure interface exhibits a photomechanical response that is fast, reversible and durable, even at high temperatures, making it promising for photoactuation. This work could inspire the development of intelligent MOF-based heterostructures for photonic applications.
Review
Engineering, Biomedical
Dorsa Dehghan-Baniani, Babak Mehrjou, Paul K. Chu, Wayne Yuk Wai Lee, Hongkai Wu
Summary: Articular cartilage (AC) has limited healing capacity due to its avascular and acellular nature. Cartilage tissue engineering faces challenges in remodeling the complex cartilage composition and architecture. Understanding intrinsic AC properties and cell response to stimuli is crucial for producing functional cartilaginous constructs. Biopolymers have shown promise in creating polymeric scaffolds that mimic zonal AC layers using physical, mechanical, and biological/chemical signals. This review discusses the properties, challenges, and potential ways to overcome them.
ADVANCED HEALTHCARE MATERIALS
(2023)
Article
Chemistry, Physical
Gongbin Tang, Fenghua Su, Xiaochu Liu, Zhongwei Liang, Tao Zou, Paul K. Chu
Summary: In this study, the dots of gold nanoparticles on black phosphorus have been shown to enhance superlubricity at the Si3N4/MoN interface in PAO6 oil. It is found that the strong hydrogen bonding between oil molecules and the nano-Au, as well as the incommensurate interlayer stacking of BP facilitated by nano-Au, contribute to the superlubricity. This study provides fundamental knowledge about nanoscale frictional behavior and superlubricity mechanisms, and offers a novel concept for designing nanoadditives with superlubricity.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xingwang Yan, Xiaolin Zhang, Bin Wang, Ziran Chen, Junze Zhao, Gaopeng Liu, Dan Li, Qingdong Ruan, Liangliang Liu, Yue Xu, Mengxia Ji, Paul K. Chu, Huaming Li, Jiexiang Xia
Summary: Efficient heterojunction photocatalysts with spatial separation of photogenerated carriers are crucial to photo-catalysis. The unique carbonized polymer dots/ZnIn2S4 (CPDs/ZIS) Z-scheme heterojunction is designed to realize efficient spatial directional separation of photogenerated carriers and deliver enhanced photocatalytic performance in pollutant degradation. The CPDs generate more superoxide radicals to facilitate mineralization of organic pollutants and retain more holes for oxidation, while the Z-scheme migration mechanism of photogenerated carriers in the CPDs/ZIS composite preserves the original valence band potential of ZIS.
APPLIED SURFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Fan Liu, Jinpeng Xu, Yuting Yan, Jian Shi, Sohail Ahmad, Xuetao Gan, Yingchun Cheng, Xiaoguang Luo
Summary: Researchers demonstrated the direct growth of monolayer WS2 on Si3N4 substrate, resulting in partially suspended monolayer WS2 on porous Si3N4. The phototransistor based on this hybrid structure exhibits high responsivity and fast response speed. The high performance is attributed to the light resonant scattering of the porous Si3N4 substrate and the built-in in-plane electric field induced by the partially suspended WS2.
Article
Nanoscience & Nanotechnology
Yuanhong Gao, Shuai Sun, Dan Qiu, Yu-Ming Wei, Mengpei Zhang, Jin Liu, Paul K. Chu, Wen-Long You, Jia Li
Summary: A novel device architecture composed of a PQD/organic semiconductor (OSC) heterojunction and a polar polymer capping layer was utilized to overcome the limitations of inefficient charge transport/extraction and high trap state density in PQD films. This resulted in highly sensitive photodetection with promising potential for high-performance photodetectors.
Review
Chemistry, Multidisciplinary
Yuzheng Wu, Pei Liu, Babak Mehrjou, Paul K. Chu
Summary: The discovery of antibiotics has saved many lives, but antibiotic-resistant bacteria have become a problem in modern medicine. To address this issue, researchers are developing smart antibacterial materials to improve sterilization and reduce the risk of drug resistance. Interdisciplinary collaboration is crucial for the research and development of these materials.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Shuai Feng, Donglian Li, Hao Dong, Song Xie, Yaping Miao, Xuming Zhang, Biao Gao, Paul K. Chu, Xiang Peng
Summary: In this study, MoO2/Mo2N heterostructures were prepared by regulating the coordination of Mo atoms. The electrocatalyst exhibits high current density and excellent stability for hydrogen evolution reaction.
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY
(2024)
Article
Engineering, Biomedical
Yanbin Zhao, Peng He, Junyan Yao, Mei Li, Bin Wang, Linyuan Han, Zhihai Huang, Chao Guo, Jing Bai, Feng Xue, Yu Cong, Weihua Cai, Paul K. Chu, Chenglin Chu
Summary: In this study, a self-healing polymeric coating was constructed on a magnesium alloy for orthopedic implants. The coating incorporated a stimuli-responsive drug delivery nanoparticle platform and showed fast and stable water-enabled self-healing capacity. It also exhibited good antibacterial properties and promoted cell compatibility, osteogenesis, and angiogenesis.
Article
Chemistry, Physical
Shuyu Fan, Yinong Chen, Shu Xiao, Kejun Shi, Xinyu Meng, Songsheng Lin, Fenghua Su, Yifan Su, Paul K. Chu
Summary: Graphene coatings are promising solid lubrication materials due to their mechanical properties. This study presents a new method for in situ deposition of high-quality graphene coatings on hard substrates using NiCo solid solution and competitive reaction strategies. The graphene coating deposited on substrates with deep NiCo solid solution demonstrates superior low-friction and durability.
Article
Chemistry, Applied
Zanling Huang, Shuqi Zhu, Yuan Duan, Chaoran Pi, Xuming Zhang, Abebe Reda Woldu, Jing-Xin Jian, Paul K. Chu, Qing-Xiao Tong, Liangsheng Hu, Xiangdong Yao
Summary: In this study, it was found that Ni sites act as a host to attract Fe(III) to form Fe(Ni)(III) binary centers, which promote the oxygen evolution reaction (OER) activity and stability by cyclical formation of intermediates. Additionally, other ions can also catalyze the OER process on different electrodes.
JOURNAL OF ENERGY CHEMISTRY
(2024)
Article
Chemistry, Physical
Hanxue Zhao, Kaishuai Yang, Kailan Zhu, Mai Li, Wendong Xu, Waqar ul Hasan, Jiale Wang, Qinglin Deng, Jun Yu, Zhongyi Sun, Paul K. Chu
Summary: In this study, the surface activity of the electrode is enhanced by combining gold particles and MOF-derived CPCN with α-MnO2. The Au-MnO2/CPCN@CC electrode exhibits higher specific capacity and better cycling stability in 1 M Na2SO4. The use of Au nanoparticles and CPCN improves the surface electron transport of MnO2, resulting in superior performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Review
Chemistry, Multidisciplinary
Yunlei Zhou, Liting Yin, Shuangfei Xiang, Sheng Yu, Hannah M. Johnson, Shaolei Wang, Junyi Yin, Jie Zhao, Yang Luo, Paul K. Chu
Summary: This review provides a comprehensive overview of the synthesis and fabrication strategies employed in the development of MXene-based flexible materials for energy storage applications. The paper analyzes the current state of the field and explores the challenges and research opportunities in this dynamic area.
