Density functional characterization of Bi-based photocatalysts: BiTaO4, Bi4Ta2O11 and Bi7Ta3O18
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DOI: 10.1016/j.mssp.2020.105447
Abstract: Abstract Using density-functional theory (DFT) calculations, we make a comparative study for the structural, electronic, and optical properties and photocatalysis of triclinic BiTaO4, orthorhombic BiTaO4, triclinic Bi4Ta2O11, and triclinic Bi7Ta3O18. We predict the photocatalytic capacity… read more here.
Keywords: density functional; density; functional characterization; characterization based ... See more keywords