Estudo teórico de heteroestruturas baseadas em materiais bidimensionais

• Ano de defesa: 2018
• Autor(a) principal: Souza, Everson dos Santos
• Tipo de documento: Tese
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Espírito Santo; BR; Doutorado em Física; Centro de Ciências Exatas; UFES; Programa de Pós-Graduação em Física
• Palavras-chave em Português: Magnetism; Electric Field; Electronic structure; Materiais nanoestruturados; Magnetismo; Campos elétricos; Nanostructured materials; Estrutura eletrônica; Materiais Nanoestruturados; Superfícies (Tecnologia); Física; 53
• Link de acesso: http://repositorio.ufes.br/handle/10/10548

This thesis presents a theoretical investigation of two heterostructures based on 2D materials: (i) substitutionally cobalt-doped graphene bilayer (Co/GBL) on the Cu(111) surface [Co/GBL/Cu(111)] and (ii) a graphene-MoSe2 in-plane lateral heterostructure. The properties of these systems were studied through simulations of X-ray Absorption NearEdge Structure (XANES) spectroscopy and/or electronic structure methods based on Density Functional Theory (DFT). Our results indicate a magnetic switching phenomenon in the Co/GBL/Cu(111) system, that is, the capability of switch on and off the magnetization of the Co-doped graphene bilayer on Cu(111). This phenomenon is based on control of Co/GBL Cu(111) electronic charge transfer by an external electric field; which adjust the electronic occupation of the Co-3dz 2 and C-2pz orbitals near the Fermi level and, as a consequence, the magnetic properties of Co-doped graphene bilayer. In the graphene-MoSe2 system, based on energetic stability criteria for different structural models, we found that zigzag and Klein edges of graphene can serve as a nucleation site for the formation of energetically stable graphene-MoSe2 interfaces, where different structural morphologies are possible. For the energetically more likely interface geometries, were carried out additional characterizations of electronic and structural properties through simulations of XANES spectroscopy at the C K-edge. The analysis of the absorption spectra indicated the feasibility of identifying different interface geometries in the graphene-MoSe2 hybrid system from XANES spectroscopy measurements. The results also revealed that the local electronic and magnetic properties depend on the interface atomic structure. In particular, we found half-metallicity characteristic (conduction in only one of the two spin channels) at certain interface geometries, which has great potential for spintronics applications.