Document Type


Publication Date



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 MoS2-graphene Heterostructures and MoS2-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-MoS2 heterointerfaces in addition to individual graphene and MoS2 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.


Publication Title

Data in Brief




To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.