Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Abstract

Transition metal dichalcogenide (TMD) MoS2 and WS2 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 MoS2@ZnO and WS2@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 MoS2 and WS2 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.

Experimental and Theoretical Investigation of Degradation Activity of Layered Two-Dimensional MoS2-ZnS Nanocomposites

“…In other words, by adopting nonlocal dispersion corrections, more accurate physisorption energy can be calculated. 35 However, one technical challenge that we faced in our study is the lack of van der Waals interaction inclusive (and importantly, well tested) pseudopotentials generated from the GGA type functionals.…”

Electronic, transport and optical properties of ZnO/GaN heterostructures: first-principles study

“…Numerous research works carried out on various layered nanosheets of homogeneous and heterosystems [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. It is seen that, the anode performance of multilayer graphene nanosheets up to four layers is investigated for boron-ion battery applications [11].…”

“…With an increase in layers of the ZnO, the band gap of the heterostructure decreases from 1.61 to 1.22 eV. The nanocomposites of ZnO sheet stacked over graphene, borophene, MXS 2 (M = Mo, W and X = S, Se), BAs, BP, and AlN were studied by various groups [15,[17][18][19][20][21]28]. Gong et al showed that, ZnO/graphene nanocomposite has type I band alignment [15].…”

The role of Al2O3 interlayer in the synthesis of ZnS/Al2O3/MoS2 core-shell nanowires

“…A number of studies are dedicated to the synthesis and characterization of hybrid nanostructures that incorporate layered MoS2. [10][11][12][13][14][15] In particular, MoS2 is often combined with ZnO [10,[14][15][16][17][18][19] and ZnS [10,[20][21][22], governed by the attractive properties of these materials.…”

“…Core-shell nanowire-based architecture is highly promising for different solar energy harvesting applications [28,29]. ZnO/MoS2 hybrid heterostructures are promising for photocatalytic reactions, including the hydrogen evolution reaction [10,[14][15][16][17][18][19]. These [10,[20][21][22] nanostructures are also shown to possess favorable optical properties, including enhanced photoelectric performance [30], making them potentially suitable for imaging and sensing applications.…”