Study of the stability and interwall distance of (6,0)@(n,0) double-walled silicon carbide nanotubes by the vdW-DFT method

Movlarooy, T; Motaharinezhad, M; Hessami Pilehrood, S

doi:10.29252/ijpr.18.4.705

Study of the stability and interwall distance of (6,0)@(n,0) double-walled silicon carbide nanotubes by the vdW-DFT method

Authors

T Movlarooy

M Motaharinezhad

S Hessami Pilehrood

https://doi.org/10.29252/ijpr.18.4.705

Abstract

In this work, the stability and electronic structure of zigzag double-walled silicon carbide nanotubes (DWSiCNTs) (6,0)@(n,0) (with n=11-17) were investigated by using ab initio Van der Waals density functional. By calculating the formation energy and the binding energy of each double walled nanotube, the best interwall distance for the outer nanotube was indicated. The results revealed that (13,0) nanotube could be the best external nanotube for the (6,0) internal nanotube with 3.53 Åinterwall distance to make (6,0)@(13,0) DWSiCNT. The structural calculations also revealed that all studied silicon carbide nanotubes were semiconductors and their energy gap decreased from the single one to the double-walled one. Moreover, with raising the nanotube diameter, the energy gap increased, such that at the most stable double-walled nanotube, its value was about 0.216 eV.

Keywords

density functional theory

double-walled silicon carbide nanotube

band structure

stability

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