Estudo teórico de dopagem, adsorção e intercalação de vanádio em monocamada e bicamada de disseleneto de molibdênio - MoSe2

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dc.contributor.advisor1Scopel, Wanderlã Luis
dc.contributor.advisor1IDhttps://orcid.org/0000000220918121
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1465127043013658
dc.contributor.authorPiero, João Vitor Bastos Del
dc.contributor.authorIDhttps://orcid.org/0000000150083949
dc.contributor.referee1Amorim, Rodrigo Garcia
dc.contributor.referee2Paz, Wendel Silva
dc.contributor.referee2Latteshttp://lattes.cnpq.br/8332147920469110
dc.contributor.referee3Alfonso, Jorge Luis Gonzalez
dc.contributor.referee3Latteshttp://lattes.cnpq.br/9030024304752445
dc.date.accessioned2024-05-30T00:52:56Z
dc.date.available2024-05-30T00:52:56Z
dc.date.issued2022-03-18
dc.description.abstractIn this dissertation, the results of computer simulations of two-dimensional structures using the density functional theory (DFT) will be presented. Doping, adsorption and intercalation studies of vanadium atoms in monolayers and bilayers of molybdenum dise lenide, MoSe2 will be carried out. The results obtained show that it is possible to control the electronic, structural and magnetic properties of the two-dimensional structures from the vanadium concentration to be considered in each of the proposed configurations. Among the observed changes, there is a reduction in the energy gap of the monolayer when doping with vanadium is performed, while in the bilayer there is the appearance of non-zero total magnetic moment magnetization and the variation of its final thickness when the doping and intercalation processes are carried out. For the bilayer it was found that both doping and intercalation are tools to control the magnetic properties of the material. In the other hand, for some structures it is possible to have the coexistence between the ferromagnetic and antiferromagnetic phases at room temperature, since the energy di↵erence between the phases did not exceed 20meV . Someof theseresults in dicate the possible application of such structures in electronics and spintronics devices.
dc.description.resumoNesta dissertação serão apresentados os resultados de simulações computacionais de estruturas bidimensionais utilizando a teoria do funcional densidade (DFT). Serão discutidos estudos de dopagem, adsorção e intercalação de átomos de vanádio em monocamadas
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.formatText
dc.identifier.urihttp://repositorio.ufes.br/handle/10/15730
dc.languagepor
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.subjectDopagem
dc.subjectAdsorção
dc.subjectIntercalação
dc.subjectEstrutura Eletrônica
dc.subjectDFT
dc.subject.br-rjbnsubject.br-rjbn
dc.subject.cnpqFísica
dc.titleEstudo teórico de dopagem, adsorção e intercalação de vanádio em monocamada e bicamada de disseleneto de molibdênio - MoSe2
dc.title.alternativeTheoretical study of doping, adsorption and intercalation of vanadium in monolayer and bilayer of molybdenum diselenide - MoSe2
dc.typemasterThesis
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