Effect of chemical modification on electronic transport properties of carbyne

Abstract

Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctions

“…It is well known that the electronic transmission and transport features of molecular devices can be affected strongly by the electronic structure of the chains. 6,7,10,35,50,51 The relaxed geometries of the carbon chains are shown in Fig. 1(d).…”

“…Also, these results are in good accordance with previous studies. 6,7,18,50 In the nal relaxed geometry of the molecular devices (Fig. 1), the carbon chain connected between two capped CNTs electrode acquires a slightly bent geometry.…”

“…In fact, the electronic transport properties of nanostructures have attracted much attention to the design of electronic devices at the nanoscale. [1][2][3][4][5][6] Among carbon-based nanomaterials, low dimensional structures, specically carbon nanotubes (CNTs) and quasi one dimensional (1D) atomic carbon chains, which were successfully carved out from graphene sheets using a high-energy electron beam, 7,8 exhibit extraordinary electronic properties and also have played a prominent role in nanoelectronics. [8][9][10] Carbon based nanoelectronic devices have interesting properties such as eld-effect characteristics, [11][12][13] switching behavior, 14,15 recti-cation, 16,17 and negative differential resistance (NDR).…”

Raman spectroscopy of isolated carbyne chains confined in carbon nanotubes: Progress and prospects

“…However, additional evidence, for example with electrical transport measurements, would be necessary to confirm the transition to the metallic state, as a disappearance of the Raman C-mode could also be due to a shift out of resonance. Electrical transport measurements on confined carbyne nanowires are the subject of recent theoretical investigations [45][46][47] but nevertheless still very challenging experimentally. Their realization would additionally enable the implementation of nanodevices such as a carbyne-based transistor.…”