Electronic properties of functionalized GNRs with extended Huckel theory

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dc.contributor.advisor Khatun, Mahfuza
dc.contributor.author Milinovic, Dunja
dc.date.accessioned 2019-12-26T20:56:31Z
dc.date.available 2019-12-26T20:56:31Z
dc.date.issued 2019-12-14
dc.identifier.uri http://cardinalscholar.bsu.edu/handle/123456789/202025
dc.description.abstract Electronic properties of graphene nanoribbons (GNRs) were investigated. Graphene nanoribbons are one-atom layer thin sheets of carbons arranged in a pattern of repeating hexagons that have a semi-infinite length and finite width. GNRs have important electronic properties, and are very useful materials in nanoelectronics and nanodevices. GNRs are either metallic or semiconducting, depending on the width of the structure and the edge structure. There are two different edge structures: armchair and zigzag. The electronic properties of these materials can be altered by functionalizing the structures. In this project, the edges of armchair graphene nanoribbons (AGNRs) were functionalized by H, N, O, F, P, S, and Cl to tune and engineer the bandgap for the application of electronic devices. A theoretical analysis via the usage of Tight-Binding Model (TB Model) with Extended Hückel Theory (EHT) and Green’s Function Theory were used to calculate the electronic band structure, density of states (DOS), conductance, and local density of states (LDOS). The functionalized results are compared to the results of the perfect structure. The presence of foreign elements on the edges of graphene nanoribbons has a significant effect on the electronic properties and quantum transport en_US
dc.description.sponsorship Department of Physics and Astronomy
dc.description.tableofcontents Theory : band structure, DOS, conductance, and LDOS of GNRs -- Results : band structure and DOS of functionalized AGNRs using extended Hückel theory -- Conductance and local density of state
dc.subject.lcsh Graphene.
dc.subject.lcsh Nanostructured materials -- Electric properties.
dc.title Electronic properties of functionalized GNRs with extended Huckel theory en_US
dc.description.degree Thesis (M.S.) en_US

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  • Master's Theses [5491]
    Master's theses submitted to the Graduate School by Ball State University master's degree candidates in partial fulfillment of degree requirements.

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