First principles study of the electronic properties of twinned SiC nanowires

Abstract The electronic properties of saturated and unsaturated twinned SiC nanowires grown along [111] direction and surrounded by {111} facets are investigated using first-principles calculations with density functional theory and generalized gradient approximation. All the nanowires considered, includ-ing saturated and unsaturated ones, exhibit semicon-ducting characteristics. The saturated nanowires have a direct band gap and the band gap decreases with increasing diameters of the nanowires. The hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on electronic properties of the SiC nanowires. The highest occupied molecular orbitals and the lowest unoccupied molecular orbitals are distributed along the nanowire axis uniformly, which indicates that the twinned SiC nanowires are good candidates in realizing nano-optoelectronic devices