Structural and electronic properties of zigzag single wall (8,0), (9,0), and (10,0) silicon carbide nanotubes

Abstract

Using first principles density functional theory calculations, the electronic and geometric structures of three different types of zigzag single wall silicon carbide nanotubes (SiC SWNT) within (8,0), (9,0), and (10,0) chiralities have been studied. These SiC SWNTs appear to possess a bulk as well as nanotube properties. The binding energies per atom for these pristine chiralities is close to that of the bulk SiC counterpart (i.e., 6.82 eV/atom for SiC SWNT to 6.85 eV/atom for 3C-SiC). The energy gaps for these chiralities of SiC SWNT ranges up to 2.54 eV, offering opportunities for opto-electronic applications in a wider regions of electromagnetic spectrum. Furthermore, the nanotubes offer unique opportunities for making sandwiching to tailor for a desired specific applications of interest. Sandwiching of the SiC SWNTs between boron (B), nitrogen (N), gallium-nitride (GaN), & zinc-oxide (ZnO) appear to result in an enhanced or about the same values of binding energy per atom of the nanotubes, compared to that of the pristine SiC SWNTs.