DFT study of electronic and photocatylic properties of As2XO6 (X=W, Mo) for water splitting application

초록

DFT study of the electronic and photocatalytic properties of As2XO6 (X=W, Mo) for water splitting application. To find their precise lattice parameters, which fall within the range of Bi2WO6 and Bi2MoO6 materials, we used relaxed atoms to determine the structural properties of As2WO6 and As2MoO6. In order to verify precise atom-to-atom bonding, we computed the electronic charge density, which shows a strong covalent link between As and W/Mo with O and this is also proved by the charge density difference and electron localization function that the charge is localized around the O atom. Using mBJ correction in the GGA approximation, we were able to identify the band structure of As2WO6 and As2MoO6, which had indirect bandgaps of 2.60eV and 3.34eV, respectively. To determine the orbital contributions of As and O in the valence band of both materials, as well as As and W in As2WO6 and As and Mo in As2MoO6, we also calculated the TDOS and PDOS of our materials. For their optical behavior, we investigate the optical characteristics of As2WO6 and As2MoO6. Furthermore, we investigate the mechanical and elastic characteristics of these materials, demonstrating their mechanical and elastic stability.These materials have a good bandgap for producing hydrogen from water and degradable compounds, according to our analysis of their photocatalytic qualities. Furthermore, the indirect character of the bandgap and higher bandgap values than those of Bi/Sb-based materials, which are primarily used for oxidation, mean that As-based materials are the only ones that exhibit the greatest photocatalytic performance for hydrogen generation.

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