Jump to main content
Jump to site search

Issue 15, 2018
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 Feb 2018, accepted on 20 Mar 2018 and first published on 20 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00874D
Citation: Phys. Chem. Chem. Phys., 2018,20, 9950-9956
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements