Issue 15, 2018

A theoretical perspective of the enhanced photocatalytic properties achieved by forming tetragonal ZnS/ZnSe hetero-bilayer

Abstract

An efficient and economical way to tune the properties of two-dimensional (2D) materials is by forming van der Waals (vdW) hetero-layered structures in order to achieve a better performance in energy-related applications. In this theoretical work, we employ first-principles calculations to investigate a novel tetragonal (t-)ZnS/ZnSe hetero-bilayer (BL), as well as bilayers of ZnS and ZnSe only. A significant quantum confinement effect has been observed for all bilayers by state-of-the-art computations based upon the quasiparticle G0W0 approach and the Bethe–Salpeter equation (BSE). Among them, both t-ZnSe and t-ZnS/ZnSe BLs have strong optical absorption in the solar spectrum, rendering them potentially good candidates for solar energy harvesting. Moreover, the t-ZnS/ZnSe BL demonstrates good electron–hole separation by allocation of photo-induced electrons and holes in different layers, making it potentially suitable for applications in photocatalytic systems.

Graphical abstract: A theoretical perspective of the enhanced photocatalytic properties achieved by forming tetragonal ZnS/ZnSe hetero-bilayer

Supplementary files

Article information

Article type
Paper
Submitted
07 Feb 2018
Accepted
20 Mar 2018
First published
20 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 9950-9956

A theoretical perspective of the enhanced photocatalytic properties achieved by forming tetragonal ZnS/ZnSe hetero-bilayer

J. Zhou and X. Zhen, Phys. Chem. Chem. Phys., 2018, 20, 9950 DOI: 10.1039/C8CP00874D

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