Structural and Electronic Properties of Zigzag Single Wall (8,0), (9,0), and (10,0) Silicon Carbide Nanotubes Sandwiched Between Different Semiconductor and Transition Metal Elements

Abstract

Using first principles density functional theory calculations, the electronic and geometric structures of three different types of zigzag single wall silicon carbide nano-tubes (ZSSiCNt), (8,0), (9,0), and (10,0), have been studied by sandwiching nano-tubes between different semiconductors, group three elements, and some transition metal elements. When the (9,0) zSSiCNt is sandwiched between different semiconductors, the binding energy (B E ) varies from 2.05 to 5.68 eV/atom. When the (10,0) zSSiCNt is sandwiched between group III elements, the B E varies from 4.35 to 6.89 eV/atom. When the (10,0) zSSiCNt is sandwiched between some transition elements, the B E varies from 1.63 to 5.97 eV/atom. The binding energy variation of SWSiCNT by substituting different elements at the site of carbon and silicon at the end of the zigzag silicon carbide nano-tubes is shown. Substitution of Fe and Ga at the site of Si increases the binding energy to 4.04 eV/atom & 6.32 eV/atom, respectively. The cohesive energy appears to saturate between 6.00 to 6.90 eV, and the stability of different (8,0) SWNt is compared.