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Theoretical Design for Thorium-Containing Two-Dimensional Materials.
Inorg Chem
January 2025
Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 10084, China.
Actinide elements are characterized by their unique electronic correlations, variable valence states, and localized 5f electrons, leading to unconventional electronic and topological properties in their compounds. The distinctive physical properties of actinide materials are maintained in low-dimensional forms, yet two-dimensional (2D) actinide materials remain largely unexplored due to their scarcity and the experimental challenges posed by their radioactivity. To fill the knowledge gap in 2D actinide materials, we theoretically designed a series of stable thorium-containing 2D materials, including MXenes, chalcogenides, halides, and other compounds with unique structures.
View Article and Find Full Text PDFLuminescence Mechanisms of Quaternary Zn-Ag-In-S Nanocrystals: ZnS:Ag, In or AgInS:Zn?
Chemphyschem
November 2024
College of Design and Manufacturing Technology, Muroran Institute of Technology, Mizumoto-cho, Muroran, 050-8585, Japan.
Highly emissive Zn-Ag-In-S nanocrystals have attracted attention as derivatives of I-III-VI-type nanocrystals without the use of toxic elements. The wide tunability of their luminescence wavelengths is attributed to the controllable bandgap of the solid solution between ZnS and AgInS. However, enhancement of the photoluminescence quantum yield (PL-QY) depending on the chemical composition has not been elucidated.
View Article and Find Full Text PDFImpact of low dose of gamma irradiation on thin films of Bismuth Tri-iodide.
Appl Radiat Isot
February 2025
School of Basic and Applied Sciences, K.R. Mangalam University, Gurugram, Haryana, 122103, India. Electronic address:
Thin films of Bismuth Tri-iodide BiI were synthesized on a glass substrate by the thermal vacuum deposition technique. Films were exposed to gamma radiations of two doses 10 Gy and 50 Gy. Structural and optical properties of films were studied through X-ray Diffraction and UV spectroscopy both before and after the gamma irradiation.
View Article and Find Full Text PDFState-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experimental observations on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We propose to close this knowledge gap by using the real structure of a manufactured nanostructure as input in computations to obtain a realistic comparison with measurements on the same nanostructure. We demonstrate this approach on the structure of a real inverse woodpile photonic bandgap crystal made from silicon, as previously obtained by synchrotron X-ray imaging.
View Article and Find Full Text PDFBand alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: influence of biaxial strain and electric field.
Phys Chem Chem Phys
December 2024
Indian Institute of Information Technology Design and Manufacturing, Kurnool, India.
We present a comprehensive theoretical analysis of the structural and electronic properties of a van der Waals heterostructure composed of CdS and α-Te single layers (SLs). The investigation includes an in-depth study of fundamental structural, electronic, and optical properties with a focus on their implications for photocatalytic applications. The findings reveal that the α-Te SL significantly influences the electronic properties of the heterostructure.
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