Dataset of optical and electronic properties for MoS(2)-graphene vertical heterostructures and MoS(2)-graphene-Au heterointerfaces

The computational and experimental data presented in this paper refer to the research article “First-Principles Calculations Integrated with Experimental Optical and Electronic Properties for MoS(2)-graphene Heterostructures and MoS(2)-graphene-Au Heterointerfaces”. The computational data includes structural information, electronic and optical properties, and data to calculate the work functions for various molybdenum disulfide and graphene heterostructures and their heterointerfaces with gold. The optical properties calculations include the frequency-dependent dielectric function, the refractive index, the reflectivity, the extinction coefficient, and the energy loss function. These properties were calculated using the independent particle approximation (IPA). As for the experimental optoelectronic properties, we measured photoluminescence spectra (optical), Raman spectra (vibrational), work function (surface electronic property), and local photoconductivity (semiconducting behavior) of graphene-MoS(2) heterointerfaces in addition to individual graphene and MoS(2) layers on gold. The variation in the exciton bands, the Raman bands, and in the average work function elucidated the semiconducting n-p junction behavior.