Computational studies of doped tin disulphide monolayer for photoelectrochemical water splitting

dc.contributor.advisorMapasha, Edwin
dc.contributor.coadvisorDiale, Mmantsae
dc.contributor.emailonkegqiba@yahoo.comen_US
dc.contributor.postgraduateGqiba, Onke Lwazi
dc.date.accessioned2024-02-12T09:20:38Z
dc.date.available2024-02-12T09:20:38Z
dc.date.created2024-04-24
dc.date.issued2023-05-25
dc.descriptionDissertation (MSc (Physics))--University of Pretoria, 2023.en_US
dc.description.abstractIn 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.availabilityUnrestricteden_US
dc.description.degreeMSc (Physics)en_US
dc.description.departmentPhysicsen_US
dc.description.facultyFaculty of Natural and Agricultural Sciencesen_US
dc.description.sponsorshipDepartment of Physics (University of Pretoria)en_US
dc.description.sponsorshipNational Research Foundation (NRF)en_US
dc.identifier.citation*en_US
dc.identifier.doi10.25403/UPresearchdata.25020269en_US
dc.identifier.otherA2024en_US
dc.identifier.urihttp://hdl.handle.net/2263/94476
dc.language.isoenen_US
dc.publisherUniversity 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.subjectUCTDen_US
dc.subjectWater splittingen_US
dc.subjectHydrogen fuelen_US
dc.subjectPhotocatalysten_US
dc.subject2D semiconductoren_US
dc.subjectTin disulphideen_US
dc.subjectRenewable energy
dc.subject.otherSustainable Development Goals (SDGs)
dc.subject.otherSDG-07: Affordable and clean energy
dc.subject.otherNatural and agricultural sciences theses SDG-07
dc.subject.otherSDG-11: Sustainable cities and communities
dc.subject.otherNatural and agricultural sciences theses SDG-11
dc.subject.otherSDG-13: Climate action
dc.subject.otherNatural and agricultural sciences theses SDG-13
dc.titleComputational studies of doped tin disulphide monolayer for photoelectrochemical water splittingen_US
dc.typeDissertationen_US

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