Intercalação de lítio na heteroestrutura Janus WSSe/Siliceno

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dc.contributor.authorCintra, Gabriel Borelli
dc.contributor.authorIDhttps://orcid.org/
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dc.contributor.referee11º membro da banca
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dc.contributor.referee22º membro da banca
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dc.contributor.referee33º membro da banca
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dc.date.accessioned2024-09-23T14:36:08Z
dc.date.available2024-09-23T14:36:08Z
dc.date.issued2024-02-06
dc.description.abstractIn this dissertation, a theoretical study is presented through computer simulations based on the density functional theory (DFT) to investigate the electronic and structural properties of the WSSe/Silicene heterostructure and its applicability as an electrode for a lithium ion battery. To achieve this, the lithium interaction with each monolayer was examined, indicating a symbiotic relationship in the formation of the heterostructure, resulting in electronic and structural characteristics conducive to energy storage. The conducted calculations reveal that (1) the formation of the heterostructure is an exothermic process, yielding a conductive material, (2) lithium adsorption is energetically favorable with binding energies on the order of 3.0 eV for the heterostructure, exhibiting a metallic character in the obtained structure, (3) the energy barrier for ion diffusion is on the order of 0.34 eV, (4) the open-circuit voltage measured with ion concentration variation ranged from 1.29 to 1.02 V, decreasing with increasing concentration. Based on the obtained results, the studied heterostructure possesses suitable characteristics for an anode material
dc.description.resumoresumo
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.formatText
dc.identifier.urihttp://repositorio.ufes.br/handle/10/17827
dc.languagepor
dc.language.isopt
dc.publisherUniversidade Federal do Espírito Santo
dc.publisher.countryBR
dc.publisher.courseMestrado em Física
dc.publisher.departmentCentro de Ciências Exatas
dc.publisher.initialsUFES
dc.publisher.programPrograma de Pós-Graduação em Física
dc.rightsopen access
dc.subjectPalavra-chave
dc.subject.cnpqFísica
dc.titleIntercalação de lítio na heteroestrutura Janus WSSe/Siliceno
dc.typemasterThesis
foaf.mboxemail@ufes.br
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