An ab initio study of cluster-assembled hydrogenated silicon nanotubes

Formations of boron-doped and nitrogen-doped silicon nanotubes: DFT studies

“…Examining the values of DFT optimized properties for the B / N doped models of the (5,5) and (8,0) hexagonal SiNTs indicated that the formations of (5,5) models could be preferred more than the formations of (8,0) models according to the binding energies. The values of energy gaps did not show significant changes in the two sets of investigated SiNTs.…”

“…Si 110 H 20 and Si 96 H 16 represent the pristine models of the (5,5) and (8,0) hexagonal Si nanotubes, in which the hydrogen atoms saturate the ending atoms of the tubular structures to avoid the dangling effects [22]. It is noted that hexagonal Si nanotubes based on the sp 2 hybridization have been investigated in this work.…”

“…Earlier works indicated that the boron (B) and nitrogen (N) atoms with lower and higher atomic groups than the Si atom are proper atoms to modify the electronic properties of C and Si nanotubes [17 -20]. Within this work, formations of B-doped and N-doped (5,5) and (8,0) hexagonal Si nanotubes are investigated by density functional theory (DFT) calculations. To achieve the purpose, electronic and structural properties of doped and pristine models are evaluated to obtain the effects of dopants on the initial properties of the pristine Si nanotubes.…”

Preparation of silicon nanomaterials by arc discharge

“…SiNTs have been studied theoretically by some authors [74][75][76][77][78][79]. Metallic (armchair) and semiconductor (zigzag and mixed) characteristics of SiNTs have been demonstrated by first-principle calculations [79]; and metallic single-walled SiNTs were reported, using ab initio calculations [76].…”

Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes

“…Part of single-walled silicon nanotubes were studied by using first-principles method and molecular dynamics method [11][12][13][14][15]. Effect of doping on the structural and electronic properties of silicon nanotubes were also studied [16][17][18][19].Seifert et al studied the electronic properties of the periodic structure of si-based nanotubes,the results showed the Si-based nanotubes have a semiconducting gap, which in contrast to carbon nanotubes is largely independent of the tube diameter and chirality [20]. S.B.…”