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)
Correction
Chemistry, Multidisciplinary
Yusen Qiao, Huabing Yin
Summary: This article presents a correction for the ferromagnetic and half-metallic phase transition in a one-dimensional narrow-bandgap W6PCl17 semiconductor through doping.
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
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Yasmina Azouz, Mohamed Benhamida, Kamel Zanat
Summary: The study investigated the structural, electronic, and magnetic properties of diluted magnetic semiconductors, revealing two different types of magnetic exchange coupling interactions. The analysis focused on short-range and long-range interactions, evaluating the optimal ratio of hole doping and spin doping for maximizing ferromagnetic coupling.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
S. R. Meher, A. Lakshmanan, Dhritiman Gupta, Z. C. Alex
Summary: This study uses density functional theory to investigate the realization of n-type conductivity in Cu2O by doping it with In and Al. The dopants create deep donor states above the valence band maximum, resulting in widened optical band gaps and increased optical absorption coefficients in the doped systems. Moreover, the cationic substitutional defects of In and Al are thermodynamically more favorable under Cu rich conditions.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yi Zhou, Qing He, Fei Zhou, Yong Liu, Zhonghong Lai, Yudong Huang, Jingchuan Zhu
Summary: This study reports a strong room-temperature magnetism in Ni-doped BaNbO3, demonstrating the impact of Ni-doping on short-range magnetic order and strong local spin polarization effects at room temperature through the preparation of nano-powders.
Article
Chemistry, Multidisciplinary
Eleonora Pavoni, Elaheh Mohebbi, Davide Mencarelli, Pierluigi Stipa, Emiliano Laudadio, Luca Pierantoni
Summary: This study focuses on investigating and comparing different polymorphs and doping percentages of HfO2 systems. Density functional theory methods are used to optimize the geometry and study the optical properties of the systems. The effects of doping Y elements are analyzed and compared with experimental data. The results show that Y doping affects the formation energy and optical properties of HfO2 polymorphs. With a doping percentage not exceeding 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant are observed.
Article
Engineering, Electrical & Electronic
C. H. Tsai, Y. H. Hsu, I. Santos, L. Pelaz, J. E. Kowalski, J. W. Liou, W. Y. Woon, C. K. Lee
Summary: This study addresses the long-standing issues of junction stability and donor deactivation in highly doped silicon, using heavily doped Si:P layers for nanowire FET devices. By utilizing microwave annealing, a specific distribution of thermally stable dopant defects dominated by P4V clusters is achieved, leading to the stable junction in the semiconductor device.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Astronomy & Astrophysics
S. Lechner, T. Miyagi, Z. Y. Xu, M. L. Bissell, K. Blaum, B. Cheal, C. S. Devlin, R. F. Garcia Ruiz, J. S. M. Ginges, H. Heylen, J. D. Holt, P. Imgram, A. Kanellakopoulos, A. Koszorus, S. Malbrunot-Ettenauer, R. Neugart, G. Neyens, W. Noertershaeuser, P. Plattner, L. V. Rodriguez, G. Sanamyan, S. R. Stroberg, Y. Utsuno, X. F. Yang, D. T. Yordanov
Summary: The nuclear moments of the antimony isotopes were measured by collinear laser spectroscopy, and the results were used to benchmark shell-model and VS-IMSRG calculations. The agreement between experiment and theory was good for most cases, although deviations were found in certain situations.
Article
Materials Science, Multidisciplinary
Timothy S. Wolfe, Renee M. Van Ginhoven, Alejandro Strachan
Summary: Electronic structure calculations of 4H-SiC doped with various transition metals suggest dilute magnetic semiconductor behavior, with potential for high-power and high-frequency semiconductor devices. New exploration of metals Fe, Co, and Ni show greater asymmetry in spin density of states, indicating possible enhanced half-metal properties.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(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
Chemistry, Multidisciplinary
Yue Liu, Da Li, Tian Cui
Summary: This study utilized the PSO algorithm to globally search black phosphorene edge structures, constructing edge databases and revealing the crucial role of phosphorus concentration in determining edge atomic configurations and appearances.
Article
Chemistry, Multidisciplinary
Lun Jin, Danrui Ni, Xin Gui, Daniel B. Straus, Qiang Zhang, Robert J. Cava
Summary: The authors successfully doped Sr2GaSbO6, a magnetically silent double perovskite semiconductor, with magnetic trivalent cation Mn3+ to induce ferromagnetism and tune its bandgap. The new material, Sr2Ga1-xMnxSbO6 double perovskite, exhibits tunable ferromagnetic ordering temperature and bandgap, suggesting its potential application in next-generation oxide-based spintronic devices.
Article
Parasitology
Zhenchao Zhang, Fakun Li, Yangyang Deng, Yuhua Li, Wanxin Sheng, Xiaowei Tian, Zhenke Yang, Shuai Wang, Lihua Guo, Lixia Hao, Xuefang Mei
Summary: This study found that the excretory secretory proteins of T. vaginalis have a negative effect on sperm survival rate, motility, and fertility. These proteins can damage the integrity of sperm acrosomes and induce sperm apoptosis. The study also identified several apoptosis-related molecules that are down-regulated in mouse sperm cells after interaction with TvESPs.
Article
Microbiology
Fakun Li, Yangyang Deng, Wanxin Sheng, Xihui Gao, Weijuan Wang, Zhili Chu, Xuefang Mei, Zhenke Yang, Xiaowei Tian, Shuai Wang, Zhenchao Zhang
Summary: Trichomoniasis is a common and curable sexually transmitted disease. This study developed a recombinant enzyme polymerase amplification (RPA) assay to detect Trichomonas vaginalis, which showed high sensitivity and specificity. The RPA assay has the potential to serve as a point-of-care examination and a diagnostic method for trichomoniasis.
JOURNAL OF EUKARYOTIC MICROBIOLOGY
(2023)
Article
Microbiology
Xuefang Mei, Changwei Su, Weijuan Wang, Bo Zhang, Lai Wei, Zhenchao Zhang, Xiaowei Tian, Zhenke Yang, Xiangrui Li, Aijun Duan, Shuai Wang
Summary: This study investigated the infection and genotype distribution of Blastocystis hominis (B. hominis) in two cities of Henan Province, China. The infection rates of B. hominis were similar between the two cities, but the incidence of hematochezia differed significantly from other symptoms. Five subtypes were identified, with ST3 being the most prevalent subtype.
JOURNAL OF EUKARYOTIC MICROBIOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Cheng-chau Chiu, Chung-Yu Wang, Bo-Jie Huang, Jer-Lai Kuo
Summary: We use periodic DFT calculations to study 3d transition metal dihalide monolayers in H- and T-phase. By analyzing the phonon dispersion, we identify possible stable structures and explain trends in the predicted electronic properties. Despite their simple geometric structures, the associated electronic and magnetic properties are not easily understood due to inconsistent results and differences in relative energy between electronic states.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Pei-Kang Tsou, Hai Thi Huynh, Huu Trong Phan, Jer-Lai Kuo
Summary: Understanding the mechanism of collision-induced dissociation in mono-saccharides is challenging due to their high structural diversity. A three-step search scheme with the assistance of neural network potential was proposed to find the transition state from a large number of conformers. The scheme was applied to study the CID reactions in eight types of aldohexose pyranoses and found around 5200 transition states with a mean absolute error of energy less than 4 kJ mol(-1) using the constructed neural network potential.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Huu Trong Phan, Pei-Kang Tsou, Po-Jen Hsu, Jer-Lai Kuo
Summary: Sampling the conformational space of monosaccharides is crucial for interpreting experimental measurements, and a neural network potential (NNP) can improve the accuracy of the computational approach. By training the NNP based on density functional calculations, we obtained a better description of certain aldohexoses. An active learning scheme further enhanced the accuracy of the NNP and enabled the identification of thousands of distinct local minima.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jun-Ying Feng, Yuan-Pern Lee, Po-Jen Hsu, Jer-Lai Kuo, Takayuki Ebata
Summary: The structures of (pyrazine)2 and (pyrazine)(benzene) hetero-dimer in a supersonic beam were investigated. The most stable structures for both dimers were identified as the cross-displaced K-K stacked structure. The analysis of the infrared spectra and quantum-chemical calculations confirmed the coexistence of multiple isomers in the supersonic jet.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Tong Yang, Ke Yang, Tao Zhu, Ting Ting Song, Tian Bao, Jun Zhou, Shi Jie Wang, Yunjiang Jin, Martin Callsen, Ming Yang
Summary: The structural reconstruction-modulated electronic, polaronic, and excitonic properties of a non-layered oxide at the monolayer limit are uncovered in this study. The stable titanium dioxide (TiO2) monolayer is shown to have distinct surface Kagome sublattices with a topologically nontrivial flat band at the valence band edge. The monolayer TiO2 exhibits strong electron-lattice coupling, which results in the formation of small electron polarons and a reduced band gap energy into the visible light range.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Oncology
Zhenchao Zhang, Dongxian Li, Yuhua Li, Rui Zhang, Xianghuan Xie, Yi Yao, Linfei Zhao, Xiaowei Tian, Zhenke Yang, Shuai Wang, Xuejing Yue, Xuefang Mei
Summary: This study found a correlation between Trichomonas vaginalis (T. vaginalis) infection and reproductive system cancer through systematic investigation and analysis of relevant articles, and provided some possible research directions for clarifying the carcinogenic mechanisms caused by T. vaginalis infection.
INFECTIOUS AGENTS AND CANCER
(2023)
Article
Public, Environmental & Occupational Health
Zhenchao Zhang, Yuhui Sang, Pucheng Wu, Yujia Shang, Lesong Li, Yujuan Duan, Linfei Zhao, Minghui Gao, Lihua Guo, Xiaowei Tian, Zhenke Yang, Shuai Wang, Lixia Hao, Xuefang Mei
Summary: In this study, the prevalence and phylogenetic analyses of Trichomonas vaginalis (T. vaginalis) among men in Xinxiang were investigated. Nested PCR was used to examine 634 male clinical samples, and 32 (5.05%) T. vaginalis-positive samples were detected. The sequence analysis showed that the T. vaginalis strains in the positive samples were genotype E. These findings provide valuable insight into the molecular epidemiology of trichomoniasis in the male population.
JOURNAL OF TROPICAL MEDICINE
(2023)
Article
Chemistry, Physical
Jake A. A. Tan, Rona F. Barbarona, Jer-Lai Kuo
Summary: In this study, the vibrational structure of N2H+Ng (Ng = {He, Ne, Ar, Kr, Xe, and Rn}) was investigated using reduced-dimensional calculations. It was found that the vibrational coupling in N2H+ can be controlled by tagging it with different noble gases, resulting in interesting anharmonic effects such as Fermi resonance and combination bands. The comparison of the vibrational spectra revealed a transition of .H+ from an Eigen-like to a Zundel-like state. Additionally, the binding energies for the elimination of Ng in N2H+Ng were determined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Guohe Ren, Xiaoyu Chen, Lixiu Guan, Xiaohu Wang, Junguang Tao
Summary: A novel core-shell heterostructure composed of cobalt metal-organic framework hollow core-shell nanocubes decorated with Co9S8 and CoNiO2 nanofeatures was designed and constructed, exhibiting high electrical conductivity, cycling stability, and energy density in supercapacitors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Chao Xu, Pu Chang, Zongli Liu, Lixiu Guan, Xiaohu Wang, Junguang Tao
Summary: Electrochemical activation is an effective method for synthesizing economically feasible heterogeneous hydrogen evolution reaction (HER) electrocatalysts. In this study, a MoO2-Co2Mo3O8 precatalyst was synthesized and electrochemically activated to produce K2Mo3O10, forming a heterogeneous structure. The activated samples demonstrated exceptional HER activity in alkaline medium, with low overpotential and small Tafel slope. This method is relatively unexplored in the preparation of HER catalysts, making this study a pioneering contribution to the field.
Article
Chemistry, Physical
Tian Wang, Pu Chang, Zhipeng Sun, Xiaohu Wang, Junguang Tao, Lixiu Guan
Summary: In this study, the synergistic activation of CoS2 and MoS2 (2H-MoS2 and 1T-MoS2) was found to greatly enhance the HER activity. The interfacial Co sites in 2H-MoS2/CoS2 and 1T-MoS2/CoS2 heterostructures exhibited low Gibbs free energies for hydrogen adsorption, even superior to Pt(111). Experimentally, MoS2/CoS2 showed reduced overpotential and lower Tafel slope under acidic and alkaline conditions. The improved performance was attributed to the synergistically activated interfacial Co atoms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Thermodynamics
Sreedhar Unnikrishnakurup, Zheng Zhang, Debbie Hwee Leng Seng, Zhi-qian Zhang, Jisheng Pan, Vinod Kumar, Jonathan Zheng, Carlos Manzano, Andrew Ngo
Summary: In this study, we evaluated the thermal diffusivity and inherent porosity of cold-sprayed Ti-6Al-4V coatings on Al6061-T6 substrates using pulsed thermography and a multilayer analytical model. Our results showed a decrease in porosity and an increase in thermal diffusivity as the spray angle increased. We also developed a numerical model to simulate transient heat diffusion and confirmed the effectiveness of our methodology. This study provides insights into the thermal dynamics of cold-sprayed coatings and the interplay between processing parameters and thermal properties.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2024)
