Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting

Loading...
Thumbnail Image

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

University of Pretoria

Abstract

In this ab initio study, density functional theory, including a Hubbard U correction term (DFT+U), calculations were performed to investigate the photoelectrochemical (PEC) water splitting possibility of SnS2 monolayer. Initially, the thermodynamic stability and photocatalytic (PC) properties of pristine SnS2 were studied and it was found that it suffers poor electrical conductivity and the bottom of conduction band minimum (CBM) is below the reduction potential of H^(+/) H_2 level, limiting the PC performance. To improve performance for PEC water splitting, various doping strategies were performed on a large 5×5 SnS2 supercell. These doping strategies are: C adsorbed onto an interstitial position, C adsorbed on a S atom, C adsorbed on a Sn atom, C substituting a S atom and C substituting a Sn atom.

Description

Dissertation (MSc (Physics))--University of Pretoria, 2023.

Keywords

UCTD, Water splitting, Hydrogen fuel, Photocatalyst, 2D semiconductor, Tin disulphide, Renewable energy

Sustainable Development Goals

Citation

*