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Hélio Chachamhttp://lattes.cnpq.br/5966513055840665Jonathan da Rocha MartinsMário Sérgio de Carvalho MazzoniAna Paula Moreira BarbozaMatheus Josué de Souza Matoshttps://lattes.cnpq.br/9644200853719048Pedro Roberto Lopes Vieira2023-08-23T15:41:50Z2023-08-23T15:41:50Z2023-08-04http://hdl.handle.net/1843/58142Nesta dissertação, investigamos teoricamente, por métodos de primeiros princípios, propri edades estruturais e eletrônicas de defeitos em uma monocamada (MC) de dissulfeto de molibdênio (MoS2) na estrutura 2H. Consideramos defeitos nativos (vacâncias atômicas), o dopante aceitador substitucional de nióbio em um sítio de Mo, (MoS2 : N b), o dopante doador resultante de uma molécula de benzil viológeno (BZV) depositada sobre uma MC de MoS2 2H, (MoS2 + BZV) e, por fim, o par aceitador-doador (co-dopagem) consistindo destes dois dopantes (MoS2 : N b + BZV). Mostramos que as vacâncias alteram a estrutura eletrôncica do MoS2 MC, e que o dopante aceitador substitucional de nióbio induz um estado de defeito com a ausência de um elétron, próximo ao topo da banda de valência. Encontramos três configurações estáveis para a molécula BZV depositada na MC. Em todos os casos, molécula BZV, dá origem a dois estados ocupados próximos ao fundo da faixa de condução. Finalmente, mostramos que o par aceitador-doador dá origem a dois níveis profundos próximos ao centro da faixa do gap de energia, um totalmente ocupado e outro totalmente desocupado.In this dissertation we investigate theoretically, through first-principles methods, the eletronic and structural proprieties of defects in monolayers of a molybdenum disulfide (MoS2) in the 2H structure. We consider native defects (atomic vancancies), the sub stitutional acceptor dopant of niobium at a Mo site (MoS2 : N b), the donor dopant resulting from a deposited benzyl viologen (BZV) molecule, (MoS2 + BZV), and, finally, the aceptor-donor pair consisting of these two dopants, (MoS2 : N b + BZV). We show that vacancies modify the MoS2 electronic structure, and that the substitutional Nb acceptor induces a defect state with the absence of an electron, with energy near the top of the valence band. We found three stable configurations of the BZV molecule deposited at the monolayer. All configurations give rise to two occupied states near the bottem of the MoS2 conduction band. We also show that the acceptor-donor pair gives rise to two deep levels near the center of the bandgap, one fully occupied and the other unoccupied.CNPq - Conselho Nacional de Desenvolvimento Científico e TecnológicoFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas GeraisINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)porUniversidade Federal de Minas GeraisPrograma de Pós-Graduação em FísicaUFMGBrasilICX - DEPARTAMENTO DE FÍSICAhttp://creativecommons.org/licenses/by-nd/3.0/pt/info:eu-repo/semantics/openAccessNanomateriaisTeoria do Funcional da DensidadeEstrutura eletrônicaDissulfeto de molibdênioDefeitos intrínsecosCo-dopagemDefeitos e co-dopagem em uma monocamada de MoS2Defects and co-doping in a MoS2 monolayerinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisreponame:Repositório Institucional da UFMGinstname:Universidade Federal de Minas Gerais (UFMG)instacron:UFMGORIGINALdisst_pedro_lopes.pdfdisst_pedro_lopes.pdfapplication/pdf10367901https://repositorio.ufmg.br/bitstream/1843/58142/1/disst_pedro_lopes.pdfea9143ba418ce17ed8d5815ad539df27MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8805https://repositorio.ufmg.br/bitstream/1843/58142/2/license_rdf00e5e6a57d5512d202d12cb48704dfd6MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82118https://repositorio.ufmg.br/bitstream/1843/58142/3/license.txtcda590c95a0b51b4d15f60c9642ca272MD531843/581422023-08-23 12:41:51.322oai:repositorio.ufmg.br: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ório InstitucionalPUBhttps://repositorio.ufmg.br/oaiopendoar:2023-08-23T15:41:51Repositório Institucional da UFMG - Universidade Federal de Minas Gerais (UFMG)false
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