Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN

Detalhes bibliográficos
Autor(a) principal: DANTAS, Marcus Antonio de Lima
Data de Publicação: 2019
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações da UFRPE
Texto Completo: http://www.tede2.ufrpe.br:8080/tede2/handle/tede2/8519
Resumo: Since the synthesis of graphene, two-dimensional nanomaterials (2D), gain strength in the number of researches conducted. We know that the properties of graphene and boron nitrate (h-BN) led to a process of investigation of lateral heterostructures composed of two materials, where the diferent configurations of interfaces and the efects caused by them were analyzed. Other research inspired by Pentagrafene led to a theoretical work involving a study of Pentagrafeno nanoribbons, in which they performed diferent combinations of edges and analyzed the efects they would cause in the material. In this dissertation, we use calculations of first principles, based on the Density Functional Theory (DFT), using the Generalized Gradient Approximation (GGA) and the Perdew-Burke-Ernzerhof functional (PBE), used in optimizations and descriptions of structural, electronic and optical properties. The present dissertation is composed by the study of two materials. The first work deals with a study with Penta-BN nanoribbons with hydrogenated endings and infinite length. In order to calculate the e ects caused by the diferent combinations of edges, we investigated the structural, electronic and optical properties of the nanoribbons. Among the obtained results, we highlight the magnetic properties calculated for the nanoribbons of Penta-BN, because they present electronic states polarized by spin. Due to the intrinsic magnetic nature of the material, these nanoribbons become valuable for the development of new technological devices. In the second work, we performed a study of the efects of interface provoked in the lateral heterostructures composed by Penta-BN/Penta-Graphane. Through our calculations, we systematically consider possible interface configurations, since they have a significant impact on the electronic properties of these hybrid structures. For a better understanding, we show graphical results of the band structure, state density and optical properties for the worked heterostructures.
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spelling LIMA, Jonas Romero Fonseca deFRAZÃO, Nilton FerreiraAZEVEDO, Sergio André FontesBARBOSA, Anderson Luiz da Rocha ehttp://lattes.cnpq.br/4739386341221346DANTAS, Marcus Antonio de Lima2021-02-21T22:07:07Z2019-02-21DANTAS, Marcus Antonio de Lima. Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN. 2019. 84 f. Dissertação (Programa de Pós-Graduação em Física Aplicada) - Universidade Federal Rural de Pernambuco, Recife.http://www.tede2.ufrpe.br:8080/tede2/handle/tede2/8519Since the synthesis of graphene, two-dimensional nanomaterials (2D), gain strength in the number of researches conducted. We know that the properties of graphene and boron nitrate (h-BN) led to a process of investigation of lateral heterostructures composed of two materials, where the diferent configurations of interfaces and the efects caused by them were analyzed. Other research inspired by Pentagrafene led to a theoretical work involving a study of Pentagrafeno nanoribbons, in which they performed diferent combinations of edges and analyzed the efects they would cause in the material. In this dissertation, we use calculations of first principles, based on the Density Functional Theory (DFT), using the Generalized Gradient Approximation (GGA) and the Perdew-Burke-Ernzerhof functional (PBE), used in optimizations and descriptions of structural, electronic and optical properties. The present dissertation is composed by the study of two materials. The first work deals with a study with Penta-BN nanoribbons with hydrogenated endings and infinite length. In order to calculate the e ects caused by the diferent combinations of edges, we investigated the structural, electronic and optical properties of the nanoribbons. Among the obtained results, we highlight the magnetic properties calculated for the nanoribbons of Penta-BN, because they present electronic states polarized by spin. Due to the intrinsic magnetic nature of the material, these nanoribbons become valuable for the development of new technological devices. In the second work, we performed a study of the efects of interface provoked in the lateral heterostructures composed by Penta-BN/Penta-Graphane. Through our calculations, we systematically consider possible interface configurations, since they have a significant impact on the electronic properties of these hybrid structures. For a better understanding, we show graphical results of the band structure, state density and optical properties for the worked heterostructures.Desde a síntese do grafeno, os nanomateriais bidimensionais (2D) ganharam força no número de pesquisas realizadas. As já conhecidas propriedades do grafeno e do nitreto de boro (h-BN) levaram a recentes pesquisas sobre heteroestruturas laterais compostas pelos dois materiais, onde se analisaram as diferentes configurações de interfaces e os efeitos por elas provocadas. Outras pesquisas inspiradas no Pentagrafeno levaram a um trabalho teórico envolvendo um estudo com nanofitas de Pentagrafeno, na qual realizaram diferentes combinações de bordas e analisaram os efeitos que causariam no material. Nesta dissertação, utilizamos cálculos de primeiros princípios, baseados na Teoria do Funcional da Densidade (DFT), utilizando a Aproximação de Gradiente Generalizado (GGA) e o funcional Perdew-Burke-Ernzerhof (PBE), utilizados nas otimizações e nas descrições de propriedades estruturais, eletrônicas e ópticas. A presente dissertação é composta pelo estudo de dois materiais. O primeiro trabalho trata de um estudo realizado com nanofitas de Penta-BN com terminações hidrogenadas e comprimento infinito. Com o objetivo de calcular os efeitos provocados pelas diferentes combinações de bordas, investigamos as propriedades estruturais, eletrônicas e ópticas das nanofitas. Dentre os resultados obtidos, destacamos as propriedades magnéticas calculadas para as nanofitas de Penta-BN, por apresentarem estados eletrônicos polarizados por spin. Devido à natureza magnética intrínseca do material, essas nanofitas se tornam valiosas para desenvolvimento de novos dispositivos tecnológicos. Para o segundo trabalho realizamos um estudo dos efeitos de interface provocados na heteroestruturas laterais composta por Penta-BN/Penta-Graphane. Através de nossos cálculos, consideramos sistematicamente possíveis configurações de interface, por causarem impacto significativo nas propriedades eletrônicas dessas estruturas híbridas. Para um melhor entendimento, mostramos resultados gráficos da estrutura de bandas, densidade de estados e das propriedades ópticas para as heteroestruturas trabalhadas.Submitted by Mario BC (mario@bc.ufrpe.br) on 2021-02-21T22:07:07Z No. of bitstreams: 1 Marcus Antonio de Lima Dantas.pdf: 6195102 bytes, checksum: e70d4c8a37210540dcc57a4fdc530323 (MD5)Made available in DSpace on 2021-02-21T22:07:07Z (GMT). No. of bitstreams: 1 Marcus Antonio de Lima Dantas.pdf: 6195102 bytes, checksum: e70d4c8a37210540dcc57a4fdc530323 (MD5) Previous issue date: 2019-02-21Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESapplication/pdfporUniversidade Federal Rural de PernambucoPrograma de Pós-Graduação em Física AplicadaUFRPEBrasilDepartamento de FísicaPropriedade eletrônicaPropriedade ópticaPropriedade magnéticaPenta-BNNanofitaCIENCIAS EXATAS E DA TERRA::FISICAEstudo das propriedades eletrônicas, magnética e óptica do Penta-BNinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis2948194971945047520600600600600-748177341945315287-83271462965037459292075167498588264571info:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UFRPEinstname:Universidade Federal Rural de Pernambuco (UFRPE)instacron:UFRPEORIGINALMarcus Antonio de Lima Dantas.pdfMarcus Antonio de Lima Dantas.pdfapplication/pdf6195102http://www.tede2.ufrpe.br:8080/tede2/bitstream/tede2/8519/2/Marcus+Antonio+de+Lima+Dantas.pdfe70d4c8a37210540dcc57a4fdc530323MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82165http://www.tede2.ufrpe.br:8080/tede2/bitstream/tede2/8519/1/license.txtbd3efa91386c1718a7f26a329fdcb468MD51tede2/85192021-02-21 19:07:07.453oai:tede2: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Biblioteca Digital de Teses e Dissertaçõeshttp://www.tede2.ufrpe.br:8080/tede/PUBhttp://www.tede2.ufrpe.br:8080/oai/requestbdtd@ufrpe.br ||bdtd@ufrpe.bropendoar:2024-05-28T12:37:06.336287Biblioteca Digital de Teses e Dissertações da UFRPE - Universidade Federal Rural de Pernambuco (UFRPE)false
dc.title.por.fl_str_mv Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
title Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
spellingShingle Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
DANTAS, Marcus Antonio de Lima
Propriedade eletrônica
Propriedade óptica
Propriedade magnética
Penta-BN
Nanofita
CIENCIAS EXATAS E DA TERRA::FISICA
title_short Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
title_full Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
title_fullStr Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
title_full_unstemmed Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
title_sort Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN
author DANTAS, Marcus Antonio de Lima
author_facet DANTAS, Marcus Antonio de Lima
author_role author
dc.contributor.advisor1.fl_str_mv LIMA, Jonas Romero Fonseca de
dc.contributor.advisor-co1.fl_str_mv FRAZÃO, Nilton Ferreira
dc.contributor.referee1.fl_str_mv AZEVEDO, Sergio André Fontes
dc.contributor.referee2.fl_str_mv BARBOSA, Anderson Luiz da Rocha e
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/4739386341221346
dc.contributor.author.fl_str_mv DANTAS, Marcus Antonio de Lima
contributor_str_mv LIMA, Jonas Romero Fonseca de
FRAZÃO, Nilton Ferreira
AZEVEDO, Sergio André Fontes
BARBOSA, Anderson Luiz da Rocha e
dc.subject.por.fl_str_mv Propriedade eletrônica
Propriedade óptica
Propriedade magnética
Penta-BN
Nanofita
topic Propriedade eletrônica
Propriedade óptica
Propriedade magnética
Penta-BN
Nanofita
CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::FISICA
description Since the synthesis of graphene, two-dimensional nanomaterials (2D), gain strength in the number of researches conducted. We know that the properties of graphene and boron nitrate (h-BN) led to a process of investigation of lateral heterostructures composed of two materials, where the diferent configurations of interfaces and the efects caused by them were analyzed. Other research inspired by Pentagrafene led to a theoretical work involving a study of Pentagrafeno nanoribbons, in which they performed diferent combinations of edges and analyzed the efects they would cause in the material. In this dissertation, we use calculations of first principles, based on the Density Functional Theory (DFT), using the Generalized Gradient Approximation (GGA) and the Perdew-Burke-Ernzerhof functional (PBE), used in optimizations and descriptions of structural, electronic and optical properties. The present dissertation is composed by the study of two materials. The first work deals with a study with Penta-BN nanoribbons with hydrogenated endings and infinite length. In order to calculate the e ects caused by the diferent combinations of edges, we investigated the structural, electronic and optical properties of the nanoribbons. Among the obtained results, we highlight the magnetic properties calculated for the nanoribbons of Penta-BN, because they present electronic states polarized by spin. Due to the intrinsic magnetic nature of the material, these nanoribbons become valuable for the development of new technological devices. In the second work, we performed a study of the efects of interface provoked in the lateral heterostructures composed by Penta-BN/Penta-Graphane. Through our calculations, we systematically consider possible interface configurations, since they have a significant impact on the electronic properties of these hybrid structures. For a better understanding, we show graphical results of the band structure, state density and optical properties for the worked heterostructures.
publishDate 2019
dc.date.issued.fl_str_mv 2019-02-21
dc.date.accessioned.fl_str_mv 2021-02-21T22:07:07Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
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dc.identifier.citation.fl_str_mv DANTAS, Marcus Antonio de Lima. Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN. 2019. 84 f. Dissertação (Programa de Pós-Graduação em Física Aplicada) - Universidade Federal Rural de Pernambuco, Recife.
dc.identifier.uri.fl_str_mv http://www.tede2.ufrpe.br:8080/tede2/handle/tede2/8519
identifier_str_mv DANTAS, Marcus Antonio de Lima. Estudo das propriedades eletrônicas, magnética e óptica do Penta-BN. 2019. 84 f. Dissertação (Programa de Pós-Graduação em Física Aplicada) - Universidade Federal Rural de Pernambuco, Recife.
url http://www.tede2.ufrpe.br:8080/tede2/handle/tede2/8519
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dc.publisher.program.fl_str_mv Programa de Pós-Graduação em Física Aplicada
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dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv Departamento de Física
publisher.none.fl_str_mv Universidade Federal Rural de Pernambuco
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