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

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.

SUBMITTER: Gupta S

PROVIDER: S-EPMC10439301 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature

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

Gupta Sanju S Pimenidou Panagiota P Garcia Miguel M Das Shivanshi S Dimakis Nicholas N

Data in brief 20230625

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 heterointe ...[more]

PMID: 37600139

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Project description:Understanding and controlling the photoexcited quasiparticle (QP) dynamics in monolayer (ML) transition metal dichalcogenides (TMDs) lays the foundation for exploring the strongly interacting, nonequilibrium two-dimensional (2D) QP and polaritonic states in these quantum materials and for harnessing the properties emerging from these states for optoelectronic applications. In this study, scanning tunneling microscopy/spectroscopy (STM/scanning tunneling spectroscopy) with light illumination at the tunneling junction is performed to investigate the QP dynamics in ML MoS2 on an Au(111) substrate with nanoscale corrugations. The corrugations on the surface of the substrate induce nanoscale local strain in the overlaying ML MoS2 single crystal, which result in energetically favorable spatial regions where photoexcited QPs, including excitons, trions, and electron-hole plasmas, accumulate. These strained regions exhibit pronounced electronic bandstructure renormalization as a function of the photoexcitation wavelength and intensity as well as the strain gradient, implying strong interplay among nanoscale structures, strain, and photoexcited QPs. In conjunction with the experimental work, we construct a theoretical framework that integrates nonuniform nanoscale strain into the electronic bandstructure of a ML MoS2 lattice using a tight-binding approach combined with first-principle calculations. This methodology enables better understanding of the experimental observation of photoexcited QP localization in the nanoscale strain-modulated electronic bandstructure landscape. Our findings illustrate the feasibility of utilizing nanoscale architectures and optical excitations to manipulate the local electronic bandstructure of ML TMDs and to enhance the many-body interactions of excitons, which is promising for the development of nanoscale energy-adjustable optoelectronic and photonic technologies, including quantum emitters and solid-state quantum simulators for interacting exciton polaritons based on engineered periodic nanoscale trapping potentials.

Dataset Information

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

Publications

Dataset of optical and electronic properties for MoS<sub>2</sub>-graphene vertical heterostructures and MoS<sub>2</sub>-graphene-Au heterointerfaces.

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