Benchmarking the high conductive two-dimensional layered structured NbS, ZrS, ReS and NbSe materials with zero energy bandgap ( ) for photocatalytic application: a DFT study.

Two-dimensional materials are among the most scientifically accessible materials in material science at the beginning of the twenty-first century. There has been interest in the monolayer transition metal dichalcogenide (TMDC) family because of its large active site surface area for UV photons of light for wastewater treatment. In the present work, density functional theory (DFT) is utilized to model the optical, structural and electrical properties of TMDCs such as NbS, ZrS, ReS and NbSe using the GGA-PBE simulation approximation.