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dc.contributor.advisor | Mapasha, Edwin | |
dc.contributor.coadvisor | Diale, Mmantsae | |
dc.contributor.postgraduate | Gqiba, Onke Lwazi | |
dc.date.accessioned | 2024-02-12T09:20:38Z | |
dc.date.available | 2024-02-12T09:20:38Z | |
dc.date.created | 2024-04-24 | |
dc.date.issued | 2023-05-25 | |
dc.description | Dissertation (MSc (Physics))--University of Pretoria, 2023. | en_US |
dc.description.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. | en_US |
dc.description.availability | Unrestricted | en_US |
dc.description.degree | MSc (Physics) | en_US |
dc.description.department | Physics | en_US |
dc.description.faculty | Faculty of Natural and Agricultural Sciences | en_US |
dc.description.sponsorship | Department of Physics (University of Pretoria) | en_US |
dc.description.sponsorship | National Research Foundation (NRF) | en_US |
dc.identifier.citation | * | en_US |
dc.identifier.doi | 10.25403/UPresearchdata.25020269 | en_US |
dc.identifier.other | A2024 | en_US |
dc.identifier.uri | http://hdl.handle.net/2263/94476 | |
dc.language.iso | en | en_US |
dc.publisher | University of Pretoria | |
dc.rights | © 2023 University of Pretoria. All rights reserved. The copyright in this work vests in the University of Pretoria. No part of this work may be reproduced or transmitted in any form or by any means, without the prior written permission of the University of Pretoria. | |
dc.subject | UCTD | en_US |
dc.subject | Water splitting | en_US |
dc.subject | Hydrogen fuel | en_US |
dc.subject | Photocatalyst | en_US |
dc.subject | 2D semiconductor | en_US |
dc.subject | Tin disulphide | en_US |
dc.subject | Renewable energy | |
dc.subject.other | Sustainable Development Goals (SDGs) | |
dc.subject.other | SDG-07: Affordable and clean energy | |
dc.subject.other | Natural and Agricultural Sciences theses SDG-07 | |
dc.subject.other | SDG-11: Sustainable cities and communities | |
dc.subject.other | Natural and Agricultural Sciences theses SDG-11 | |
dc.subject.other | SDG-13: Climate action | |
dc.subject.other | Natural and Agricultural Sciences theses SDG-13 | |
dc.title | Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting | en_US |
dc.type | Dissertation | en_US |