Abstract
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•Ab-initio calculations of MoS2 and Pt@MoS2 using Wien2k code.•Fabrication of MoS2 and Pt@MoS2 thin films using magnetron sputtering technique.•p-d hybridization is noticed from the DOS plots.•Band gap decrease with incorporation of Pt in MoS2.•A significant increase in absorption was noticed of Pt@MoS2 thin film.
Electronic and optical studies were performed in this work through ab-initio and experimental investigation on MoS2 and Pt:MoS2 thin films. Simulations were performed using PBE-GGA in the Wien2k code. Thin films of MoS2 and Pt:MoS2 were grown with magnetron sputtering technique for experimental investigations. The surface morphology and elemental phase analysis depict the uniform and smooth growth of thin films with expected elemental contents. The simulations and experimental findings have linear correlation in electronic and optical parameters. We observed a sharp increase in absorption and decline in reflectivity of Pt:MoS2 thin films which enables them prominent candidate for photovoltaic applications.