Efeito do campo elétrico em nanocones formados por aln e BN: um estudo por primeiros princípios

• Ano de defesa: 2011
• Autor(a) principal: Pedreira, Danilo Oliveira
• Orientador(a): Feitosa, Carlos Chesman de Araújo
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Rio Grande do Norte
• Programa de Pós-Graduação: Programa de Pós-Graduação em Física
• Departamento: Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera
• País: BR
• Palavras-chave em Português: Nanocones; Campo elétrico
• Área do conhecimento CNPq: CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA
• Link de acesso: https://repositorio.ufrn.br/jspui/handle/123456789/18590

The development of computers and algorithms capable of making increasingly accurate and rapid calculations as well as the theoretic foundation provided by quantum mechanics has turned computer simulation into a valuable research tool. The importance of such a tool is due to its success in describing the physical and chemical properties of materials. One way of modifying the electronic properties of a given material is by applying an electric field. These effects are interesting in nanocones because their stability and geometric structure make them promising candidates for electron emission devices. In our study we calculated the first principles based on the density functional theory as implemented in the SIESTA code. We investigated aluminum nitride (AlN), boron nitride (BN) and carbon (C), subjected to external parallel electric field, perpendicular to their main axis. We discuss stability in terms of formation energy, using the chemical potential approach. We also analyze the electronic properties of these nanocones and show that in some cases the perpendicular electric field provokes a greater gap reduction when compared to the parallel field