The Janus GePas monolayer for efficient photocatalytic water splitting

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buir.advisorDurgun, Engin
dc.contributor.authorÖzbey, Doğukan Hazar
dc.date.accessioned2021-09-08T12:11:28Z
dc.date.available2021-09-08T12:11:28Z
dc.date.copyright2021-08
dc.date.issued2021-08
dc.date.submitted2021-09-07
dc.departmentGraduate Program in Materials Science and Nanotechnologyen_US
dc.descriptionCataloged from PDF version of article.en_US
dc.descriptionThesis (Master's): Bilkent University, Department of Materials Science and Nanotechnology, İhsan Doğramacı Bilkent University, 2021.en_US
dc.descriptionIncludes bibliographical references (leaves 36-44).en_US
dc.description.abstractThe sun is considered an inexhaustible natural energy resource compared to fos-sil fuels. Regarding the limited amount of fuels such as coal and petroleum and their effect on nature, any application that has the ability to harvest the sun-light and produce energy becomes extremely important. One of the potential mechanisms that can remedy the energy demand in the future is photocatal-ysis, and two-dimensional (2D) materials with suitable electronic and optical properties offer new possibilities for photocatalytic applications. Although vari-ous 2D materials have hitherto been specified as adequate candidates, materials with high photocatalytic efficiency for water splitting are still minimal. In this regard, a novel 2D Janus GePAs monolayer is predicted and its capability for photocatalytic water splitting is examined by performing first-principles density functional theory. The GePAs monolayer is shown to possess robust dynamic and thermal stability. The direct electronic band gap in the visible region and band edge positions of the strain-free and strained monolayers are revealed to be convenient for redox reactions in wide pH ranges. The low recombination proba-bility of charge carriers ensured by high and anisotropic carrier mobility enhances the material’s photocatalytic potential. Optical response calculations, including many-body interactions, exhibit significant optical absorption capacity in the UV–visible range. Furthermore, ultra-low exciton binding energy facilitates dis-sociation into free electrons and holes, promoting photocatalytic reactions. Our study suggests GePAs monolayer is an ideal and remarkably promising material to be utilized in visible-light-driven photocatalytic applications.en_US
dc.description.degreeM.S.en_US
dc.description.provenanceSubmitted by Betül Özen (ozen@bilkent.edu.tr) on 2021-09-08T12:11:28Z No. of bitstreams: 1 The_Janus_GePAs_monolayer_for_efficient_photocatalytic_water_splitting.pdf: 4508114 bytes, checksum: 39c052c565aeb6d9cad43f8fcfac4ba6 (MD5)en
dc.description.provenanceMade available in DSpace on 2021-09-08T12:11:28Z (GMT). No. of bitstreams: 1 The_Janus_GePAs_monolayer_for_efficient_photocatalytic_water_splitting.pdf: 4508114 bytes, checksum: 39c052c565aeb6d9cad43f8fcfac4ba6 (MD5) Previous issue date: 2021-08en
dc.description.statementofresponsibilityby Doğukan Hazar Özbeyen_US
dc.format.extentx, 46 leaves : charts ; 30 cm.en_US
dc.identifier.itemidB123156
dc.identifier.urihttp://hdl.handle.net/11693/76502
dc.language.isoEnglishen_US
dc.publisherBilkent Universityen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAB initioen_US
dc.subjectDensity functional theoryen_US
dc.subjectJanusen_US
dc.subjectPhotocatalysisen_US
dc.subjectWater split-tingen_US
dc.titleThe Janus GePas monolayer for efficient photocatalytic water splittingen_US
dc.title.alternativeVerimli fotokatalitik su ayırma için iki-boyutlu Janus GePas tek katmanlısıen_US
dc.typeThesisen_US

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