Exploring novel tantalum-doped MoS2 for photocatalytic applications: showcasing a decent correlation between experimental and simulation investigations

Abstract Molybdenum disulfide (MoS 2 ) and tantalum (Ta)-doped MoS 2 have been synthesized using a novel Azadirachta indica -mediated green method. Tantalum, having well-matched ionic radius with molybdenum, well suited as a dopant for MoS 2 . The structural, morphological, absorption and optical properties of synthesized materials were investigated by various characterization methods. Tantalum (7% by wt.)-enriched MoS 2 showed enhanced properties such as reduced particle size (~ 47 nm to ~ 42 nm) and bandgap (2.05 eV to 1.87 eV) and decreased charge recombination rate which is well depicted by PL analysis. Furthermore, BET analysis reveals the enhanced specific surface area (13.05 m 2 /g to 31.37 m 2 /g), which an essential aspect for any degradation process. The Ta 7% -MoS 2 showed 91.41% and 82.82% degradation of MB dye and metformin with cyclic stability. COMSOL Multiphysics analysis has been performed using experimental parameters, and quite interesting experimental results are well consistent with the theoretical analysis. The COMSOL simulations provided us an opportunity to understand the underlying science associated with the present study. Graphical abstract