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

Yin-Pai Lin, Boris Polyakov, Edgars Butanovs, Aleksandr A. Popov, Maksim Sokolov, Dmitry Bocharov and Sergei Piskunov
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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
Sergei Piskunov: Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia

Energies, 2021, vol. 15, issue 1, 1-16

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.

Keywords: MoS 2 @ZnO and WS 2 @ZnO nanostructures; photocatalyst; excited state calculations; photoabsorption; density functional theory (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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