Magnetism of single-walled silicon carbide nanotubes doped by boron, nitrogen and oxygen

Abstract We calculated, using spin polarized density functional theory, the electronic properties of zigzag (10,0) and armchair (6,6) semiconductor silicon carbide nanotubes (SiCNTs) doped once at the time with boron, nitrogen, and oxygen. We have looked at the two possible scenarios where the guest atom X (B, N, O), replaces the silicon XSi, or the carbon atom XC, in the unit cell. We found that in the case of one atom B @ SiCNT replacing a carbon atom position annotated by BC exhibits a magnetic moment of 1 μB/cell in both zigzag and armchair nanotubes. Also, B replacing Si, (BSi), induce a magnetic moment of 0.46 μB/cell in the zigzag (10,0) but no magnetic moment in armchair (6,6). For N substitution; (NC) and (NSi) each case induce a magnetic moment of 1 μB/cell in armchair (6,6), while NSi give rise to 0.75 μB/cell in zigzag (10,0) and no magnetic moment for NC. In contrast the case of OC and OSi did not produce any net magnetic moment in both zigzag and armchair geometries.