Ab-initio and experimental investigations on Au incorporated MoS2 for electronic and optical response

Abstract The ab-initio calculations and experimental investigations were performed for the study of Au incorporated MoS2 thin films. The electronic and optical properties were predicted using simulations with density functional theory based on Wien2k code. Perdew-Burke-Ernzerhof function under generalized gradient approximation was implemented for the exchange and correlation function. MoS2 and Au:MoS2 thin films were grown on Si substrates using magnetron sputtering deposition. Morphology and elemental composition analysis reveal the formation of uniform, smooth, and phase pure growth of thin films. A strong correlation in electronic and optical parameters was found in the outcomes of simulations and experimental study. The increase of optical absorption response in visible regime makes the Au incorporated MoS2 composition more favorable for photovoltaic applications.