Electronic Properties of SiC Nanotubes: Quantum Simulation

We performed a series of quantum simulations for the geometrics, electronic structures and electron transport of various types of silicon carbide nanotubes (SiCNT's). The 1:1 SiCNT's generally show more stable semi-conducting behaviour than carbon nanotubes (CNT's). The SiCNT's exhibit better electronic properties than their bulk crystal and expanded sheets. Next, we found out that these tubes' band gap increases with increasing the tube diameter. Armchair SiCNT's have narrower band gap than zigzag ones, whereas the zigzag SiCNT's possess a direct band gap. Finally, we investigated how adsorbed atoms affect the electronic structure. Three cases of hydrogen atoms adsorbed on different sites were examined, showing different semiconducting properties. These results indicate the potential application of SiCNT's in fields of electronic devices.