Photocatalytic Properties of ZrS3: A First-Principles Study
DOI:
https://doi.org/10.56919/usci.2542.030Keywords:
band gap, photocatalysis, DFTAbstract
The photocatalytic properties of ZrS3 with P 21/m structure were studied using Density Functional Theory (DFT) at the atomic level, vdW-DF and vdW-TS were used to account for the long-range dispersion forces between the layers of the structure, a necessary ingredient for an accurate description of structural properties of any layered structure. The band gap of the structure was calculated at both the DFT and MBJ level of approximation. The MBJ was able to reproduce the reported experimental band gap of about 1.8 eV. Calculated photocatalytic properties of the structure indicated that the structure, in its bulk form, may not be a promising candidate for photocatalysis.
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