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Excited States Calculations of MoS 2 @ZnO and WS 2 @ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Author

Listed:
  • Yin-Pai Lin

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

  • Boris Polyakov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

  • Edgars Butanovs

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

  • Aleksandr A. Popov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

  • Maksim Sokolov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

  • Dmitry Bocharov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia
    Transport and Telecommunication Institute, LV-1019 Riga, Latvia)

  • Sergei Piskunov

    (Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia)

Abstract

Transition metal dichalcogenide (TMD) MoS 2 and WS 2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS 2 @ZnO and WS 2 @ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS 2 and WS 2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

Suggested Citation

  • Yin-Pai Lin & Boris Polyakov & Edgars Butanovs & Aleksandr A. Popov & Maksim Sokolov & Dmitry Bocharov & Sergei Piskunov, 2021. "Excited States Calculations of MoS 2 @ZnO and WS 2 @ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications," Energies, MDPI, vol. 15(1), pages 1-16, December.
    • Handle: RePEc:gam:jeners:v:15:y:2021:i:1:p:150-:d:711733
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