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
Chemistry, Multidisciplinary
Piotr Ruszala, Maciej J. Winiarski, Malgorzata Samsel-Czekala
Summary: The electronic structures and microscopic electronic properties of novel La1_xTlxN rock-salt materials have been studied. La0.5Tl0.5N exhibits metallic character, while La0.75Tl0.25N is similar to LaSb and LaBi. Topologically non-trivial characteristics are expected in these nitride materials.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Tuan V. Vu, A. A. Lavrentyev, B. V. Gabrelian, Khang D. Pham, O. V. Parasyuk, N. M. Denysyuk, O. Y. Khyzhun
Summary: The electronic structure and optical properties of cesium lead chloride (CsPbCl3) were studied experimentally and theoretically in this research. X-ray photoelectron spectroscopy was used to measure core-level electron binding energies and valence band electronic states distribution of CsPbCl3. Various approaches were employed to achieve agreement between XPS spectra and density of states curve, with modified Becke-Johnson potential and treatment of Hubbard parameter U and spin-orbit coupling showing fair agreement. This study explored partial density of states curves, energy band dispersion, and principal optical constants of CsPbCl3 using these techniques.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
D. M. S. Brito, A. F. Lima, M. V. Lalic
Summary: In this study, the magnetic, electronic, and optical properties of multiferroic HoMnO3 compound were investigated using non-collinear spin density functional theory. The results showed that HoMnO3 exhibits similar photoferroic properties to isostructural LuMnO3 and YMnO3, making it a potential material for photovoltaic applications. The calculated band gaps and dielectric tensor spectra were in good agreement with experimental findings, supporting the reliability of the study.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Multidisciplinary
Parinya Tangpakonsab, Kiettipong Banlusan, Pairot Moontragoon, Supawadee Namuangruk, Vittaya Amornkitbamrung, Thanayut Kaewmaraya
Summary: This study investigates the effects of external pressure on the electronic and optical properties of C12A7, revealing that pressure-induced structural deformation leads to a reduction in the electronic band gap and enhancement in optical absorbance. These findings highlight the fundamental interests and functional design for applications of C12A7 under external pressure.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Applied
Imad Khan, Ihsan Ullah, Izaz Ul Haq, Akbar Ali, A. Dahshan, Zahid Ali, Iftikhar Ahmad
Summary: Zinc telluride is a versatile wide band gap semiconductor used in many applications, but it has limitations in terms of size and band gap. Introducing alkali metal and lanthanide to its lattice can reduce dimensions and cause a red shift in the energy gap. CsLnZnTe3 compounds, formed by incorporating alkali and lanthanide into zinc tellurides, exhibit layered crystal structure with direct band gaps. The band gaps of these compounds have not been evaluated yet, and calculations were also performed for energy loss functions, refractive index, and dielectric functions to explore their potential applications in optoelectronic devices.
JOURNAL OF RARE EARTHS
(2023)
Article
Physics, Multidisciplinary
A. Amudhavalli, R. Rajeswarapalanichamy, R. Padmavathy, K. Iyakutti
Summary: The study investigates the structural, electronic, and optical properties of lead-based halide perovskites CsPbF3-yIy (y = 0, 1, 2). It shows that these materials exhibit semiconducting behavior at normal pressure and their energy gap can be tuned by substituting iodine atoms for fluorine atoms. The computed optical properties suggest that these materials are promising candidates for solar cell applications.
ACTA PHYSICA POLONICA A
(2021)
Article
Materials Science, Multidisciplinary
Yuchen Liu, Yu Zhou, Dechang Jia, Zhihua Yang, Daxin Li, Bin Liu
Summary: This study investigates the atomic structural features and mechanical properties of Si2BC3N using ab-initio calculations. It clarifies the chemical bonding types and their proportion, and identifies the tetrahedral and trigonal configurations and their nesting, which contribute to the flexibility of structural characteristics. The balance between tetrahedral and trigonal features through composition tailor is believed to be an effective way for the design of Si-B-C-N ceramics for structural applications.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Memoona Mehmood, Muhammad Nasir Rasul, Altaf Hussain, Muhammad Amir Rafiq, Muhammad Nadeem Khan, Faisal Iqbal
Summary: The crystal structure, electronic, bonding, and optical properties of monoclinic and trigonal phases of LiBaPO4 compound were investigated using density functional theory. The study revealed differences in the properties of the two phases, with the P-O bond showing the highest strength. Optical properties suggest that the trigonal phase may be suitable for photovoltaic applications.
Article
Materials Science, Multidisciplinary
Tuan V. Vu, O. Y. Khyzhun, A. A. Lavrentyev, B. V. Gabrelian, K. F. Kalmykova, L. I. Isaenko, A. A. Goloshumova, P. G. Krinitsyn, G. L. Myronchuk, M. Piasecki
Summary: In this study, the electronic structure and optical constants of Li2In2GeSe6 compound were investigated through a combination of experimental and theoretical methods. XPS spectra of the crystal were measured and compared with theoretically calculated density of states (DOS). The calculations showed good agreement with the experimental results and yielded a band gap value of 2.26 eV. The optical properties of Li2In2GeSe6 were also studied in detail using the TB-mBJ+U technique.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Computer Science, Interdisciplinary Applications
Nariman Abu el Kher, Israa Zeid, Nayla El-Kork, Mahmoud Korek
Summary: The electronic structure of alkaline-earth metal hydride cations SrH+ and BaH+ have been studied, with various spectroscopic parameters and rovibrational constants determined.
These substances play a crucial role in the absorption spectrum of the sun, making theoretical studies on them essential.
JOURNAL OF COMPUTATIONAL SCIENCE
(2021)
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
Engineering, Electrical & Electronic
A. Gherriche, A. Bouhemadou, Y. Al-Douri, S. Bin-Omran, R. Khenata, M. A. Hadi
Summary: The compound CsSrNb2O6F exhibits strong optical anisotropy, ductility, and strong elastic anisotropy characteristics.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Tuan V. Vu, A. A. Lavrentyev, B. V. Gabrelian, A. O. Selezen, L. V. Piskach, G. L. Myronchuk, M. Denysyuk, V. A. Tkach, Khang D. Pham, O. Y. Khyzhun
Summary: The electronic and optical properties of a single crystal of the non-centrosymmetric low-temperature modification of Tl2CdSnSe4 were studied experimentally and theoretically. The crystal growth method and its bandgap energy were determined. Theoretical calculations using density functional theory showed promise for applications in thin film solar cells and optoelectronics.
Article
Materials Science, Multidisciplinary
O. Y. Khyzhun, Tuan V. Vu, A. A. Lavrentyev, B. V. Gabrelian, N. M. Denysyuk, L. I. Isaenko, M. S. Molokeev, A. A. Goloshumova, A. Y. Tarasova
Summary: We report the successful growth of an optical quality K0.4Rb0.6Pb2Cl5 crystal by the Bridgman method and determine its crystal structure, electronic, and optical properties. The crystal crystallizes in the monoclinic space group P2(1)/c with specific unit-cell parameters. X-ray photoelectron spectroscopy (XPS) measurements reveal low hygroscopicity and partial alteration of the crystal surface. Different exchange-correlation potential approaches are used to study the filling of the valence and conduction bands, with the TB-mBJ + U + SOC approach showing the best agreement with experimental and theoretical data. The optical properties of K0.4Rb0.6Pb2Cl5 are elucidated based on first-principles calculations within the TB-mBJ + U + SOC model.
Article
Agronomy
Xiaozhou Ma, Xin Zhu, Yanling Mu, Changdan Gao, Wenjie He, Mao Ran, Lin Cai, Guangjin Fan, Guanhua Ma, Xianchao Sun
Summary: In this study, a new nanogel with high disease control and anti-erosion ability was fabricated, and the effects of the reductant on the performance of the copper oxide nanoparticle (CuONP) composite nanogel were investigated. The addition of polycations increased the Cu2+ releasing rate and improved disease management and water resistance.
PEST MANAGEMENT SCIENCE
(2023)
Article
Green & Sustainable Science & Technology
Haixia Gu, Gaojun Liu, Jixue Li, Hongyun Xie, Hanguan Wen
Summary: Operators in a nuclear power plant have a vital role in supervising operations, and this paper proposes a Seq2Seq-LSTM model to predict safety-critical parameters and their future trends. The model successfully solves the problem of trend estimation under operator action factors in abnormal conditions. It is believed that this model can help reduce human-caused errors and diagnose potential accidents.
Article
Physics, Applied
Qingtao Liu, Jieyuan Liu, Xiaofang Liu, Yu Wang, Song Hong, Jianbo Wu, Jiaxiang Shang, Ronghai Yu, Jungang Miao, Jianglan Shui
Summary: A nitrogen coordination-induced strong metal-support interaction is proposed to develop efficient and durable catalysts for the acidic oxygen-reduction-reaction (ORR) based on platinum group metals (PGMs), which is essential but challenging for the large-scale application of proton-exchange membrane fuel cells (PEMFCs).
APPLIED PHYSICS REVIEWS
(2023)
Article
Oncology
Xiaoying Guo, Yang Zhang, Zhiyi Zhang, Linzhi Lu, Yuqin Liu, Zhexuan Li, Tong Zhou, Jingying Zhang, Wenqing Li, Weicheng You, Guoquan Tao, Wanqing Chen, Hongmei Zeng, Kaifeng Pan
Summary: A genome-wide long non-coding RNA microarray analysis was conducted to identify and validate potential biomarkers for gastric cancer in a high-risk population cohort. Different expression profiles of long non-coding RNA were observed between gastric cancer and control plasma samples, and RP11-244 K5.6 was identified as a potential noninvasive biomarker for gastric cancer screening.
Article
Chemistry, Physical
Linyan Yang, Yu Gao, Yupeng Guo, Zhengjia Li, Jie Cen, Nan Yao, Xiaonian Li
Summary: Introducing promoters to cobalt-based catalysts can efficiently adjust their performance in converting syngas into long-chain hydrocarbons. In this work, CoMn@C composites were synthesized by carbonizing bimetal-organic frameworks. The incorporation of Mn significantly inhibits the production of CH4 and C2-C4 paraffin, while boosting light olefin and C5+ production in Fischer-Tropsch synthesis. The catalytic activity peaks at 2Co1Mn@C due to the abundance of Co-Mn interfaces.
Article
Neurosciences
Chi Zhang, Xiaoguang Wang, Zhiwei Ding, Hanwen Zhou, Peng Liu, Xinmiao Xue, Li Wang, Yuke Jiang, Jiyue Chen, Weidong Shen, Shiming Yang, Fangyuan Wang
Summary: This study investigates the abnormal dynamics of electroencephalogram (EEG) microstates and their correlations with tinnitus features in patients with vestibular schwannoma (VS). The results show that VS patients with tinnitus exhibit an increased frequency of microstate C compared to those without tinnitus. Correlation analysis demonstrates that the Tinnitus Handicap Inventory (THI) score is negatively associated with the duration of microstate A and positively associated with the frequency of microstate C. These findings suggest that EEG microstates can reflect the abnormal allocation of neural resources and transition of functional brain activity in VS patients with tinnitus.
FRONTIERS IN NEUROSCIENCE
(2023)
Article
Genetics & Heredity
Yan Wang, Shiyi Gan, Chenglong Luo, Sijia Liu, Jie Ma, Wei Luo, Chuxiao Lin, Dingming Shu, Hao Qu
Summary: The deposition of carotenoids in chicken skin turns the skin color from white to yellow, and the enzyme beta-carotene oxygenase 2 (BCO2) plays a key role in this process. The concentration of carotenoids in chicken skin was measured, and significant differences in BCO2 gene expression and one SNP c.890A>G in BCO2 were found to be potentially associated with chicken skin color. The c.890A>G may be used as a genetic marker for breeding yellow skin in Chinese indigenous chickens.
Article
Materials Science, Multidisciplinary
Changan Ni, Xingchuan Xia, Jiahang Dai, Jian Ding, Yao Wang, Jiangbo Wang, Yongchang Liu
Summary: The Al-0.5Mg-0.4Si-0.1Cu alloy is an important material for replacing polluting chrome-plated aluminum profiles for automotive decorative parts, as it possesses weather resistance and oxidation resistance. However, there are few studies on the extrusion process of this alloy, which hinders its further application. This study investigates the effect of extrusion ratios on the microstructure and mechanical properties of the alloy, and the results show that the alloy's dynamic recrystallization degree increases with the extrusion ratio. Additionally, the texture and grain size of the alloy are influenced by the extrusion ratio, leading to improved tensile strength and elongation.
Article
Chemistry, Multidisciplinary
Jie Huang, Yuyang Kang, Jian-An Liu, Ruotian Chen, Tengfeng Xie, Zhongran Liu, Xiaoxiang Xu, He Tian, Lichang Yin, Fengtao Fan, Lianzhou Wang, Gang Liu
Summary: The surface termination of Bi3TiNbO9 is modulated by acid etching to suppress the self-corrosion phenomenon, enabling effective electron transfer and efficient transfer of electrons for enhanced photocatalytic water splitting. This modification strategy can be extended to other Aurivillius compounds for tailoring surface structures and improving photocatalytic activity and stability.
Article
Chemistry, Multidisciplinary
Yang Qiu, Gaoyang Li, Huimin Zhou, Guoliang Zhang, Liang Guo, Zhanhu Guo, Ruonan Yang, Yuqi Fan, Weiliang Wang, Yong Du, Feng Dang
Summary: This article reports a highly active Fe2Mo3O12 (FeMoO) garnet cathode catalyst for lithium-air batteries (LABs) with high energy density. The experimental and theoretical analysis demonstrates that the catalyst has highly effective air catalytic activity and long-term stability while maintaining good structural stability. The catalyst delivers a cycle life of over 1800 h under a simple half-sealed condition in ambient air.
Article
Chemistry, Multidisciplinary
Haiquan Liang, Changsheng Shan, Xueping Wang, Jingtai Hu
Summary: This study proposes a data-driven, parametric method for comprehensive matching analysis of carbon-ceramic brake discs. Three dimensions of matching parameters, including assembly interface, physical characteristics, and braking performance, are summarized. The comparison results show that carbon-ceramic brake discs are better suited for high-speed trains, with higher mass and average frictional coefficient compared to cast-steel brake discs. Under high-speed braking conditions, carbon-ceramic discs exhibit higher maximum disc surface temperature and wear, shorter emergency braking distances, higher average braking deceleration, and better matching performance.
APPLIED SCIENCES-BASEL
(2023)
Article
Crystallography
Junming Yuan, Yue Qin, Hongzheng Peng, Tao Xia, Jiayao Liu, Wei Zhao, Hu Sun, Yan Liu
Summary: In this study, friction ignition experiments were performed on HMX-based cast PBX explosives, revealing a critical ignition loading pressure of 3.7 MPa. The ignition characteristics were judged using numerical simulations at macro and micro scales, with the results indicating that HMX crystals can ignite at a temperature of 619 K. The main cause of friction ignition in HMX-based cast PBX is the friction hot spot generated by microcracks, while external friction heat has minimal effect on ignition.
Review
Immunology
Yiwen Zheng, Shujin Li, Hongchao Tang, Xuli Meng, Qinghui Zheng
Summary: The emergence of immunotherapy has revolutionized the treatment of triple-negative breast cancer (TNBC). However, the heterogeneity of TNBC leads to varying efficacy of immunotherapy, with only certain patients benefiting from it. This article focuses on the mechanisms of immune response and summarizes the immune evasion mechanisms in TNBC, including loss of tumor-specific antigen, antigen presentation deficiency, and failure to initiate an immune response. Moreover, the aberrant activation of immune-critical signaling pathways contributes to an immunosuppressive tumor microenvironment. The review aims to elucidate the molecular mechanisms of drug resistance in TNBC, identify potential targets to reverse drug resistance, and lay a foundation for biomarker research to predict immune efficacy and select breast cancer populations for immunotherapy.
FRONTIERS IN IMMUNOLOGY
(2023)
Article
Polymer Science
Xiaozhi Ouyang, Cheng Huang, Sha Cheng, Pengchao Zhang, Wen Chen
Summary: In this study, a microfluidic-based strategy for the continuous fabrication of ultrathin hydrogel films was proposed. This strategy allows for precise control over the thickness of the hydrogel films and can be scaled up. The method shows advantages in producing high uniformity and structural integrity of the hydrogel films without the need for supporting substrates and sophisticated equipment. Therefore, this strategy provides a facile route to produce advanced thin polymer films and promotes their applications in biosensors and wearable electronics.
Article
Chemistry, Applied
Xin Xue, Xiao Liu, Bin Lou, Yuanxi Yang, Nan Shi, FuShan Wen, Xiujie Yang, Dong Liu
Summary: The microstructures of carbon precursors significantly affect the electrochemical performance of Si/C composite anodes. Different types of mesophase pitch with different structures are used to prepare Si/C composite materials and establish corresponding models to explore the correlation between lithium storage properties and carbon materials structures. The results show that flow-domain texture pitch has a better ability to buffer volume expansion and exhibit the highest capacity, while mosaic texture pitch undergoes the fastest capacity decay.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Physics, Condensed Matter
Shivani Gohri, Jaya Madan, Rahul Pandey
Summary: This study improves the efficiency of SnS-based solar cells by implementing the glancing angle deposition approach and introducing a CZTSSe layer. The findings offer valuable insights for enhancing the design of SnS-based solar cells and making them more efficient.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Mahboubeh Yeganeh, Davoud Vahedi Fakhrabad
Summary: The lattice thermal conductivity of CdO monolayer was investigated, and it was found to be lower than that of bulk CdO due to the lower phonon lifetime and phonon group velocity. As a result, the monolayer exhibits higher thermoelectric efficiency compared to the bulk counterpart.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Shivam Srivastava, Prachi Singh, Anjani K. Pandey, Chandra K. Dixit
Summary: In this research paper, a novel equation of state (EOS) based on finite strain theories is proposed for predicting the thermo elastic properties of various materials. Extensive analysis and comparison with existing models and experimental data demonstrate the validity and effectiveness of the proposed EOS in capturing the unique thermodynamic behavior of nanomaterials, bulk metallic glasses, and superconductors. This research is of great importance in the fields of materials science, nanotechnology, and condensed matter physics.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Subrata Das, Sanjoy Kr Mahatha, Konstantin Glazyrin, R. Ganesan, Suja Elizabeth, Tirthankar Chakraborty
Summary: In this study, we investigated the structural evolution of Tb2Ti2O7 under external pressure and temperature, and confirmed the occurrence of an isostructural phase transition beyond 10 GPa pressure. This transition leads to changes in lattice parameters and mechanical properties, which can be understood in terms of localized rearrangement of atoms.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Hamze Mousavi
Summary: It has been found that undoped graphene sheet has zero states at the Fermi energy level, making it difficult for Cooper pairing to occur in the superconductive state. However, T-graphene, with physical properties similar to graphene, exhibits metallic behavior and has available electron states near the Fermi level. The gap equation for the s-wave superconductive state is derived based on the attractive Hubbard model and the Bogoliubov de Gennes equation for this two-dimensional metallic system. It is found that a nonzero critical temperature, τ, exists for different levels of electron-electron interaction, ǫ. τ has higher values when the system has electronic half band-filling, but decreases when the system does not have half band-filling. However, τ vanishes when ǫ becomes small enough near the band edges.
SOLID STATE COMMUNICATIONS
(2024)
