AB-Initio Investigation Of Structural, Electronic, And Adsorption Properties Of Graphitic Carbon Nitride Sheet With Embedded Transition Metal Mn And Fe Atoms

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dc.contributor.authorAbdullahi, Yusuf Zuntu
dc.date.accessioned2019-05-13T02:02:11Z
dc.date.available2019-05-13T02:02:11Z
dc.date.issued2018-06
dc.description.abstractAt present, research interest in magnetic nanostructures are directed towards the search for suitable substrates for transition metal (TM) atoms embedment. The appropriate substrate is expected to preserve its intrinsic properties and that of bound TM atoms. Graphene and related surfaces with uniformly compacted hexagonal rings have been a frequent choice for trapping TM atoms due to their desirable surface properties. However, reports have shown that the TM atoms diffuse easily on these 2D surfaces as a result of low adsorption energies. To ensure the immobility of the TM atoms on the surface, much efforts have been made to synthesise 2D materials with inherently regular cavities e.g, carbon nitride (CN). Intensive physical properties investigations have been carried on pure and doped graphitic CN sheet over the past few years. However, the physical properties of pure and doped CN under external perturbations remains elusive. By applying first-principles method based on density functional theory (DFT) with the aid of QUANTUM ESPRESSO package, the ground state physical properties of both pure and TM-embedded in the heptazine and s-triazine sheets under mechanical strain, electric field and chemical adsorption have been investigated. Results show that the heptazine and s-triazine sheets are structurally and mechanically stable. The calculated values of the critical strains (proportionality and yielding points) indicates that s-triazine sheet can withstand larger tension in linear elastic region more than heptazine sheet and both sheets can withstand longer tensions in the plastic region. Findings also show that the bandgap of both s-triazine and heptazine sheets increases as a function of bi-axial tensile strain.en_US
dc.identifier.urihttp://hdl.handle.net/123456789/8194
dc.language.isoenen_US
dc.publisherUniversiti Sains Malaysiaen_US
dc.subjectStructural, electronic, and adsorption propertiesen_US
dc.subjectof graphitic carbon nitride sheeten_US
dc.titleAB-Initio Investigation Of Structural, Electronic, And Adsorption Properties Of Graphitic Carbon Nitride Sheet With Embedded Transition Metal Mn And Fe Atomsen_US
dc.typeThesisen_US
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