Density functional theory (DFT) has been used to thoroughly examine the structures, electronic and adsorption characteristics of Ni-doped WS2 (NiXWS2-X (X=1, 2, 3)), as well as the adsorption characteristics of various gas molecules (NO, NO2, NH3, BCl3 and SO2). The physical and chemical interactions before and after gas adsorption can be assessed by determining the adsorption distance, adsorption energy, and charge transfer. The electron transport characteristics are studied by I-V characteristics and the transmission spectrum (T-S) analysis. The findings show that higher concentration Ni-doped WS2 (Ni3W16S29) has better conductivity and enormous charge transfer when compared with other concentrations of Ni-doped WS2. Further Ni3W16S29 is utilized for the adsorption study on the toxic gases. Additionally, the Ni3W16S29 exhibits stronger adsorption for the NO2 and BCl3 gases. Subsequently, there is electron localization overlap for certain gas molecules, which highlights the physisorption as well as the chemisorption character of gas molecules. The I-V and T-S analysis of Ni3W16S29 shows more change in the conductivity after the adsorption of BCl3 gas molecules. The theoretical results suggest that Ni3W16S29 systems have the potential to be a BCl3 gas sensor. These scientific discoveries provide a concept for practical use and experimental validation for dangerous gas detection by utilizing doped 2D material.
Author
(s) Details
C. Poornimadevi
Department of Physics and Nanotechnology, Computational
Material Science and Nanodevices Simulation Laboratory, College of Engineering
and Technology, SRM Institute of Science and Technology, Kattankulathur -
603203, Tamil Nadu, India.
Please see the book here:- https://doi.org/10.9734/bpi/crpps/v9/4775
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