Benchmarking the high conductive two-dimensional layered structured NbS2, ZrS2, ReS2 and NbSe2 materials with zero energy bandgap (E g) for photocatalytic application: A DFT study Muhammad Hasnain Jameel, Aqeela Yasin, Alaa Nihad Tuama, Abdullah Hasan Jabbar, Samreen Kousar, et al. Royal Society Open Science, 2025 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 2 , ZrS 2 , ReS 2 and NbSe 2 using the GGA-PBE simulation approximation. Based on DFT calculations, it is determined that NbS 2 , ZrS 2 , ReS 2 and NbSe 2 have zero energy bandgap ( E g ). The additional gamma-active states that are generated in NbS 2 , ZrS 2 , ReS 2 and NbSe 2 materials aid in the construction of the conduction and valence bands, resulting in a zero E g . In the ultraviolet (UV) spectrum, the increase in optical conductance peaks from 4.5 to 15.7 suggests that the material exhibits stronger absorption or interaction with UV light due to the excitation of electronic transitions or inter-band transitions. The highest optical conductivity and absorbance of two-dimensional TMDCs NbS 2 , ZrS 2 , NbSe 2 and ReS 2 show 2.4 × 10 5 , 2.5 × 10 5 , 2.8 × 10 5 and 7 × 10 5 Ω − 1 c m − 1 , respectively. The TMDC family, including two-dimensional TMDCs NbS 2 , ZrS 2 , NbSe 2 and ReS 2 , is known for its unique electronic and optical properties. Their layered structure and high surface area make them excellent candidates for applications involving light absorption and photodetection. These materials reduce photon recombination and improve charge transport, making them suitable for photocatalytic and photoanode applications.
An overview on characterization of silver/cuprous oxide nanometallic(AG/CU2O) as visible light photocatalytic International Journal of Advanced Science and Technology, 2020
Green synthesis and characterization of silver nanoparticle (AgNPs) using pandanus atrocarpus extract International Journal of Advanced Science and Technology, 2020
Zinc oxide nanoparticles by biological eco-friendly synthesis matrixes for antibacterial applications Journal of Global Pharma Technology, 2018
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