Issue 7, 2023

Insight into enhanced photocatalytic properties of a type-II MoS2/ZnO heterostructure and tuning its properties and interfacial charge transfer by strain

Abstract

The vertical stacking of two-dimensional (2D) materials to fabricate van der Waals (vdW) heterostructures is an efficacious method for efficient photocatalysts. Herein, a vdW heterostructure, MoS2/ZnO, with six different stacking patterns is thoroughly scrutinized by exploring its structural, electronic and photocatalytic properties for their use in photocatalysis. Among the six stacking patterns, conf-5 has the most stable structure owing to its lowest interlayer binding energy, which is further considered for the detailed study of the electronic and photocatalytic properties with an applied in-plane and vertical strain. The heterostructure exhibits a type-II band alignment, where MoS2 and ZnO are located at the conduction band minima (CBM) and valence band maxima (VBM), respectively. Moreover, enhancements in carrier mobility were observed as 820 cm2 V−1 s−1 and 200 cm2 V−1 s−1 for electrons and holes, respectively, along the zig-zag direction of the heterostructure. The large conduction and valence band offset values induced a high built-in potential at the interface, which reduced the carrier recombination rate by efficiently separating the charge carriers. The calculated hydrogen adsorption free energy on the S top was −0.03 eV, closer to the ideal value. Interestingly, the 1% tensile strain-induced heterostructure is more suitable for overall water-splitting (WS) owing to its band edges being properly aligned and near to water redox potentials (WRP). In addition, the effect of biaxial tensile strain enhances the visible light absorption of the heterostructure. Our findings proposed that the MoS2/ZnO heterostructure is an excellent photocatalyst for WS applications.

Graphical abstract: Insight into enhanced photocatalytic properties of a type-II MoS2/ZnO heterostructure and tuning its properties and interfacial charge transfer by strain

Supplementary files

Article information

Article type
Paper
Submitted
16 Nov 2022
Accepted
07 Jan 2023
First published
09 Jan 2023

New J. Chem., 2023,47, 3328-3340

Insight into enhanced photocatalytic properties of a type-II MoS2/ZnO heterostructure and tuning its properties and interfacial charge transfer by strain

D. Nayak and R. Thangavel, New J. Chem., 2023, 47, 3328 DOI: 10.1039/D2NJ05606B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements