Transporte eletrônico em alótropos de carbono análogo ao grafeno

Abstract

Carbon-based nanostructured materials have become of great interest to the scientific community due to the properties that these materials present in the technological area. Among the most varied structures derived from carbon, graphene, an allotropic form of carbon having a two-dimensional (2D) hexagonal structure formed from the hybridization of sp² carbon, has great prominence with electrical, thermal and optical properties that exhibit great prospects for future applications technological developments. Recently, a new allotropic form of graphene, consisting of 5-6-7 carbon aromatic rings, has been theoretically proposed. This 2D allotrope with sp² hybridization is energetically comparable to graphene and more favorable to other carbon allotropes. In this work, we propose two hybrid structures or heterojunctions formed by graphene - phagraphene - graphene with zigzag edges at the upper and lower end without (zzG - zzPG - zzG) and with Hydrogen (zzGNR - zzPGNR - zzGNR) coupled to metallic graphene Leads of Hamada index (3,3). The heterojunction constituted by Hydrogen at the ends form nanoribbon (NR). Later, we did a study of the electronic properties of the heterojunctions without the electrodes and of electronic transport of the devices with and without Hydrogen. In order to carry out the calculations of electronic and transport properties, we used the DFT and DFT-NEGF methodology in the Landauer-Büttiker formalism, as implemented in the SIESTA/TRANSIESTA code. Our results show a strong topological insulator behavior with an indirect gap of 0.011eV for zzG-zzPG-zzG in V = 0V and an indirect gap semiconductor of 0.025eV for zzGNR-zzPGNR-zzGNR in V = 0V with phase transition (insulation -metal) for Vmin = -0.5V. Thus, various features of electronic devices for regions of direct (V> 0) and reverse (V <0) polarization in heterojunctions are suggested as: (i) zzG-zzPG-zzG for V> 0 shows four regions corresponding to resistor (I), FET (II), NDR (III) and switch (IV), and for V <0 show five regions corresponding to resistor (I), NDR (II), limiter-switch (III), NDR (IV) and limiter-switch (V). (ii) zzGNR-zzPGNR-zzGNR for V> 0 exhibits FET characteristic and for V <0 it exhibits one NDR with tunnel diode behavior.