Transporte eletrônico em um alótropo de grafeno nanofitas de bifenileno com bordas hidrogenadas

Abstract

Carbon-based nanostructured materials have aroused considerable interest in the scientific community due to their remarkable technological properties. Among the various carbon structures, graphene stands out as an allotropic form with a two-dimensional (2D) hexagonal structure, resulting from the sp² hybridization of carbon. In this work, we investigated the electronic properties of structures based on a 2D allotropic form of carbon, composed of rings of 4, 6 and 8, called Biphenylene. The research used the hydrogenation of the top of Biphenylene nanosheets, with the aim of exploring applications in molecular electronics. To achieve this, we employ Density Functional Theory (DFT) to optimize the structures and combine DFT with the Non-Equilibrium Green Functions method to obtain electronic transport properties. The band structure results indicate that, among the unit cells analyzed, the Biphenylene cell behaves as a conductive material when analyzed in the zigzag direction, while in the archmair direction they present characteristics of semiconductors. Regarding electronic transport properties, the Biphenylene nanodevice demonstrates behaviors like those of a field effect transistor in the studied range. Specifically, the zzBFNRH-O device, which exhibits field-effect transistor characteristics in the range of 0.00 V to 0.07 V, the same behavior we can observe for the zzBFNRH-H device, which exhibits the behavior of a field effect transistor for ranges from 0.00V to 0.50V. We can observe the behavior of the archBFNRH-O device where it indicates the behavior of a metal, presenting current conduction values after 0.10V. The archBFNRH-H device presents the behavior of a semiconductor, which indicates a gap of 1.8eV. We can observe that when the device width increases, this gap decreases. These results demonstrate that structures based on Biphenylene present themselves as a promising alternative for the development of nanodevices and applications in molecular electronics.