Density Functional Theory Study of Electronic Properties of SiC Nanotubes with Grain Boundaries

摘要

Using density functional theory, the electronic properties of SiC nanotubes with grain boundaries (GBs) were investigated. Results show that the SiC nanotubes have semiconductor properties. GBs induce defect levels within the band gap. Charge density isosurface distribution shows that these defect levels are localized at the GBs. So GBs can be used to tune the electronic properties of SiC nanotubes, which should be useful for building nanoelectronic devices.