Article
Physics, Applied
D. P. Rai, C. E. Ekuma
Summary: In this paper, the electronic and magnetic properties of MS2(M=Co, Ni) were investigated using first-principles calculations. The results show that the electronic and magnetic properties of Co1-xNixS2(0.0 <= x <= 1.0) alloy can be significantly tuned, and half-metallicity can be observed at intermediate doping concentrations. The study provides insights into the low-energy Hilbert space and highlights the role of the Fermi surface in controlling electron transport and explaining the anomalous electronic and magnetic behavior of Co1-xNixS2.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Inorganic & Nuclear
Silke Wolf, Mareike Liebertseder, Claus Feldmann
Summary: The newly synthesized compounds in ionic liquids exhibit unique structural arrangements and efficient white-light emission, showing rare high luminescence efficiency through s-p transitions.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Patric Berger, Clemens Schmetterer, Herta Effenberger, Hans Flandorfer
Summary: This study presents the first reported isothermal sections of the Sb-Sn-Ti system at different temperatures, identifying two new ternary phases and determining their crystal structures using X-ray diffraction.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
S. Villa-Cortes, M. A. Olea-Amezcua, O. De la Pena-Seaman
Summary: By electron-doping and constructing solid-solution, the physical properties of alkali-metal hydride can be modified, resulting in metallization and superconductivity.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Miao Yu, Bo Peng, Kai Sun, Jiangang Yu, Lei Yuan, Jichao Hu, Yuming Zhang, Renxu Jia
Summary: Gallium oxide (Ga2O3), as a new-generation wide-bandgap semiconductor material, requires doping to control carriers and improve its optoelectronic properties. This study systematically compares the effects of silicon, germanium, and tin doping on the photoelectrical properties of Ga2O3. The results show that germanium doping has the least lattice distortion, highest mobility, highest conductivity, lowest capture rate of electrons, and relatively small absorption edge blue shift. Therefore, germanium doping is more suitable for the application of Ga2O3 in the photoelectrical field. This work provides guidance and theoretical support for future researchers in the selection of Ga2O3 dopants.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Electrical & Electronic
T. Atsue, I. B. Ogunniranye, O. E. Oyewande
Summary: All-inorganic halide double perovskite can potentially solve the toxicity and instability issues associated with lead content in lead halide perovskite, and bandgaps can be controlled through halide mixing. The optical properties of double perovskites can be enhanced by mixing iodine with bromine.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Mathematics, Applied
Zhenyu Zhao, Lei You
Summary: The paper introduces a method based on Legendre expansion to calculate numerical derivatives of a function from perturbed data, utilizing Tikhonov regularization and a new penalty term to address the ill-posedness of the problem. It has been demonstrated that the solution process is consistent across various levels of function smoothness. Additionally, self-adaptive convergence rates can be achieved by selecting the regularization parameter through a discrepancy principle. Numerical tests indicate that the method produces satisfactory results.
APPLIED MATHEMATICS AND COMPUTATION
(2021)
Article
Multidisciplinary Sciences
Dibyajyoti Saikia, Mahfooz Alam, Jayanta Bera, Atanu Betal, Appala Naidu Gandi, Satyajit Sahu
Summary: Inorganic lead-free perovskites show promising potential as alternatives for solar cell applications, with excellent photovoltaic performance and high solar energy absorption capabilities.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Materials Science, Multidisciplinary
Xinxin Lai, Dan Li, Yanlan Pang, Anqi Yang, Chunjun Liang
Summary: This paper investigates a new type of super alkali perovskite Li4NBI3 and explores its geometric structures, thermodynamic stability, electronic properties, transport properties, mechanical properties, and optical absorption properties. The results show that these perovskites have high mobility, ductility, and strong light absorption, making them potential candidates for new energy materials.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Cary R. Stennett, Markus Bursch, James C. Fettinger, Stefan Grimme, Philip P. Power
Summary: The reaction of 1 equiv of a dimeric lithium salt with SnCl2 yielded a dimeric distannene with enhanced stability in solution, while the reaction of 2 equiv of a less bulky lithium salt with SnCl2 produced a monomeric stannylene that is unstable in solution at ambient temperature. The stabilization and dimerization of the distannene are attributed to increased interligand London dispersion (LD) attraction from multiple close approaches of ligand C-H moieties across the Sn-Sn bond.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Condensed Matter
V. V. Rumyantsev, Yu A. Paladyan, S. A. Fedorov, K. Gumennyk
Summary: This paper uses mathematical modeling to investigate the propagation characteristics of electromagnetic excitations through a non-ideal one-dimensional photonic crystal. The refractive index and the width of the lowest forbidden band in the energy spectrum are the key quantities of interest, and their dependence on concentrations of point and layer structural defects is studied.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Mingzhe Liu, Chang-Kui Duan, Ruijie Hao, Min Yin
Summary: A variety of halide perovskites doped with ns2 ions have been studied. First-principles calculations were performed on Cs2SnCl6 and Cs2HfCl6 to explore self-trapped excitons, defects, and luminescent centers. The results provide a consistent understanding of the experimental phenomena and reveal differences between Cs2SnCl6 and Cs2(Hf/Zr)Cl6, which can benefit the design and optimization of metal halide perovskites.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Feng Wang, Shi-Jie Sun, Zhi Wang, Bo Yu, Ping-Li Mao, Zheng Liu
Summary: In this study, the influences of Sn element and heat treatment on Mg-7Al alloy prepared by vacuum die cast (VDC) were investigated. It was found that the addition of 2 wt% Sn can increase the ultimate tensile strength of the alloy by 25%, and heat treatment can further improve the mechanical properties of the alloy, especially after solution treatment.
Article
Physics, Condensed Matter
Md. Borhanul Asfia, Mohammad Abdur Rashid
Summary: In this study, the structural, electronic, and optical properties of Zn1-XSnXS (X = 6.25, 12.5, and 25%) solid solutions in the most stable cubic phase of ZnS were calculated using the full potential linearized augmented plane wave approach within density functional theory. The compounds, doped with Sn, were found to be non-magnetic indirect bandgap semiconductors with narrow bandgaps. The investigation suggests that these compounds may be a good choice for optoelectronic devices.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Crystallography
Sarah Kuss, Erica Brendler, Joerg Wagler
Summary: Phenyltetrel pyridine-2-olates were synthesized and characterized using solid-state structure determination and NMR spectroscopy.
