Structural and electronic properties of SiC/AlN core/shell nanowires: a first-principles study

Abstract

The structural stabilities and electronic properties of passivated and unpassivated SiC / AlN core/shell nanowires (CSNWs) along [0001] direction are investigated by using first-principles calculations with density functional theory. Our calculations demonstrate that thick AlN shell and small ratio of SiC core make the SiC / AlN CSNWs more stable. The band gaps decrease with the increasing of the CSNWs diameters. After passivation at the surface, type of SiC / AlN heterostructure changes and the mobility can be improved by increasing the CSNWs diameter and the SiC core ratio. These results provide an effective way to modulate the electronic properties of SiC / AlN structure, which is useful for fabrications and applications of CSNWs.