Structural stabilities and uniaxial strain modulated electronic properties of AlN/SiC-core-shell nanowires: A first-principles study

Using the density function theory (DFT) calculations, we have performed the detailed investigations for the structural stabilities and electronic properties of AlN/SiC-core-shell NWs along [0 0 0 1] direction. Our calculations demonstrate AlN wants to sit on the outside of SiC due to the lower surface energy. The band gaps of all four CSNWs clearly decrease with increasing compressive strain. However, the effects of the tensile strain on these systems present a different change tendency. These results provide a way to modulate electronic properties of CSNWs and are very useful for the fabrication and applications of the CSNWs.