Electronic transport in penta-graphene nanoribbon devices using carbon nanotube electrodes: A computational study

Abstract

Electronic transport properties of pristine, homogenously and heterogeneously boron-nitrogen doped saw-tooth penta-graphene nanoribbon (SPGNR) with carbon nanotube electrodes have been studied using Extended Huckel Theory in combination with the non-equilibrium Green's function formalism. CNT electrodes produce a remarkable increase in current at higher bias voltages in pristine SPGNR. The current intensity is maximum at higher bias voltages, while the nitrogen-doped model shows current from the onset of the bias voltage. However, there are also considerable differences in the I-V curves associated with the pristine model and other models doped homogenously as well as heterogeneously with boron and nitrogen. The doped models also exhibit a small negative differential resistance effect, with much prominence in the nitrogen-doped model. In summary, our findings show clearly that doping can effectively modulate the electronic and the transport properties of penta-graphene nanoribbons that have not been studied and reported thus far.

Why Hoffmann? His Chemistry**

“…[19,186] Extended Hückel theory continues to be used, [187][188][189][190][191] but certainly less so than it its heyday. In 2020 and 2021, there are at least 12 [192][193][194][195][196][197][198][199][200][201][202][203] and six publications using eHT calculations, [187][188][189][190][191]204] respectively.…”

Effect of the co-adsorption of small molecules from air on the properties of penta-graphene and their proton transfer calculation

“…Different layers or different shapes of penta-graphene have been the focus of current research, for example, single-layer penta-graphene, double-layer penta-graphene, 8 penta-graphene nanotubes, [9][10][11] and penta-graphene nanoribbons. 12,13 In addition to the intrinsic properties of penta-graphene, its modification and doping are also hot issues. It has been shown that penta-graphene doped with boron and nitrogen can be used as a high-performance material for H 2 decomposition and storage.…”