Investigação sistemática de um alótropo de grafeno em forma de nanofita metálica quadrilátera para aplicação em nanoeletrônica

Abstract

The search for molecules suitable for the creation of electronic devices is continuously evolving, driven by the need for miniaturization. In this context, this study explores the properties of a two-dimensional carbon allotrope, similar to graphene, composed of 4, 5, 6, 8, and 10 membered carbon rings, named Net τ. By means of strategic cuts and edge hydrogenation, two nanoribbons of Net τ were ob tained for investigation: hybridτNR-P2D and hybridτNR-P. To optimize the structures and investigate their electronic and structural properties, we employed Density Functional Theory (DFT). For the analysis of electronic transport in the proposed devices, we used DFT combined with Non-Equilibrium Green’s Functions (NEGF). Our results show that Net τ exhibits metallic behavior, with valence and conduction bands crossing the Fermi level, confirmed by non-zero density of states in that region. The nanoribbons also display high energetic stability, with cohesive energies ranging from–7.25 eV/atom to–8.64 eV/atom, depending on the structural configuration. Regarding transport properties, the (1,5)hybridτNR-P2D device exhibited field-effect transistor (FET) behavior between 0.0 V and 0.4 V , and a linear response at higher voltages. The (2,5), (4,5), and (5,5)hybridτNR-P2D devices showed characteristics of a resonant tunneling diode (RTD), while the (3,5)hybridτNR-P2D device displayed nearly linear behavior. All hybridτNR-P devices from (1,5) to (5,5) presented FET-like behavior with two distinct operation windows . In summary, this study demonstrates the potential of Net τ nanoribbons as promising alternatives for the development of nanodevices applicable to molecular electronics.