2019-11-292019-11-292019-11-19NISIOKA, Kasuko Ramos. Investigação do transporte eletrônico em grafeno e phagrapheno nanoribbons: puro e dopado. Orientador: Carlos Alberto Brito da Silva Júnior. 2019. 64 f. Trabalho de Curso (Bacharelado em Engenharia de Materiais) – Campus Universitário de Ananindeua, Universidade Federal do Pará, Ananindeua, 2019. Disponível em: https://bdm.ufpa.br/jspui/handle/prefix/2618. Acesso em:.https://bdm.ufpa.br/jspui/handle/prefix/2618With the constant technological advancement, the area of nanoelectronics has grown in recent years, due to its social importance regarding the demand for electronic devices, each time more sophisticated, resistant and efficient. Among the most studied nanodevices are Graphene and, currently, Phagraphene, which has attracted a great deal of attention because it is a graphene allotrope that has similar physical properties. In this work is investigated the transport and electronic properties of quasi 1-D material, such as zigzag PhaGraphene NanoRibbons (zzPGNR) substitutionally B- and N-doped, i. e., B-doped zzPGNR and N-doped zzPGNR. A comparison is made with quasi 1-D pure (zzPGNR and zzGNR) and doped (B- and N-doped zzGNR) materials already well known in the literature. The question is: What changes and which applications occur in the properties of these materials when it has its crystalline lattice modified? The calculations were performed using DFT without spin for the electronic properties of the unit cell via SIESTA/INELASTICA packages and posteriorly, combined with NEGF (DFT/NEGF) via TranSIESTA package to obtain the transport properties and transition voltage spectroscopy (TVS) of the molecular devices. The results exhibit Field Effect Transistor (FET) behavior and semiconductor-metal transition for B- and N-doped zzGNR, while resonant tunnel diode (RTD) behavior due to emergence of negative differential resistances (NDRs) and metal-semiconductor transition for B- and N-doped zzPGNR. B- and N-doped zzGNR exhibit p- and n-semiconductor behavior with non-degenerate bands, while B- and N doped zzPGNR exhibit metallic behavior with non-degenerate and degenerate bands, respectively. Finally, an investigation of the electronic transport via tunneling between Carbyne electrodes was made. Increasing the distance in the scattering region between the Carbynes under applied external voltage shows that the current drops and the system hardly conducts to voltages up to 0.5V. However, for higher voltages there is the semiconductor-metal transition that can be observed in the Frontier Molecular Orbitals (HOMO and LUMO) at 0V and 0.9V. The devices have switch (0V to 0.5V) and FET (0.5V to 1V) behavior.Acesso AbertoGrafenoPhagrafenoDopagemComportamento eletrônicoGraphenePhagrafeneDopingElectronic behaviourCNPQ::CIENCIAS EXATAS E DA TERRA::FISICA::FISICA ATOMICA E MOLECULARTrabalho de Curso - Graduação - Monografia