The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study

Abstract

Nanotubes are one of the most promising functional materials in nanotechnology. Silicon nanotubes (SiNTs) have been experimentally validated; they are unique puckered nanotubular structures unlike carbon nanotubes (CNTs). Although the electronic and optical properties of SiNTs have been previously studied, their structure-related capability for electron transport has not been investigated. Here we report a comparative study of the intrinsic electronic and transport properties of four pairs of SiNTs and CNTs (one armchair nanotubes (3,3) and three zigzag nanotubes (5,0), (6,0) and (7,0)) using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. All our investigated systems of SiNTs and CNTs are conductors. Both the armchair SiNTs and CNTs possess superior electron transport performance to their zigzag counterparts. Compared with CNTs, SiNTs have more advantages in the high bias voltage region. Especially, Si(3,3) possesses around double the potential charge capacity of C(3,3) under the bias voltage of 2.0 V. In particular, the CNT(6,0) exhibits distinct negative differential resistance (NDR) behavior and the peak-valley ratio (PVR) for C(6,0) is about 1.2.

A tin(iv) oxides/carbon nanotubes composite with core-tubule structure as an anode material for high electrochemistry performance LIBs

“…The improved lithium storage performance of S/t-CNTs composites can be explained by the effect of small size of SnO 2 and the restriction of CNTs. 33,34 Ultra-small SnO 2 particles can make the diffusion pathway of the Li-ions shorten 35,36 and also make electrolyte diffuse better. On the other hand, the aggregation and large volume change of SnO 2 during the process of charge & discharge is restricted by the unique tubular structure of CNTs.…”

Chemi-Inspired Silicon Allotropes—Experimentally Accessible Si9 Cages as Proposed Building Block for 1D Polymers, 2D Sheets, Single-Walled Nanotubes, and Nanoparticles

“…SiNTs are promising candidates for the next-generation materials of micro- and nano-electronic devices [ 32 , 33 , 34 ], as they have, for example, better performance with respect to electronic transport [ 35 ], and they are able to produce a current of about one order of magnitude higher than CNTs [ 36 ]. SiNTs have been obtained for the first time from thin solid Si films in 2001 and have directly been synthesized by chemical vapor deposition in 2002 [ 37 , 38 ], and later by molecular beam epitaxy on porous alumina and by self-organized growth of SiNTs with smaller diameter via hydrothermal synthesis [ 39 , 40 , 41 ].…”

The effect of uniaxial and torsional strains on the Density of States of Single Walled Carbon Nanotubes

“…Nonetheless, we have taken into account the effect of the second and the third neighboring atoms (3-NN-TB) in addition to the nearest ones (1-NN-TB) for our tight binding calculations. Most of other researches are concentrated on band gap variations [8][9][10] and electrical conductivity [11,12] due uniaxial and torsional stresses. Also, some other investigations focused on DOS without regarding mechanical deformations.…”