Dataset of optical and electronic properties for MoS2-graphene vertical heterostructures and MoS2-graphene-Au heterointerfaces

Sanju Gupta; Panagiota Pimenidou; Miguel Garcia; Shivanshi Das; Nicholas Dimakis

doi:10.1016/j.dib.2023.109341

Dataset of optical and electronic properties for MoS₂-graphene vertical heterostructures and MoS₂-graphene-Au heterointerfaces

Data Brief. 2023 Jun 25:49:109341. doi: 10.1016/j.dib.2023.109341. eCollection 2023 Aug.

Authors

Sanju Gupta^{1

2}, Panagiota Pimenidou³, Miguel Garcia⁴, Shivanshi Das⁵, Nicholas Dimakis⁶

Affiliations

¹ Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, (USA).
² Department of Physics, University of Central Florida, Orlando, FL 32816, (USA).
³ Department of Mechanical Engineering, University of West Attica, Athens, Greece.
⁴ Mathematics and Science Academy, University of Texas-Rio Grande Valley, Edinburg, TX 78539, (USA).
⁵ Allen High School, Allen, TX 75002, (USA).
⁶ Department of Physics and Astronomy, University of Texas-Rio Grande Valley, Edinburg, TX 78539, (USA).

Abstract

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.

Keywords: Band structure; DFT; Heterostructures; MoS2/graphene/Au; Optical properties; Work function.