Structural and electronic properties of coaxial nanocables of AlN nanowire core and SiC nanotube sheath: A first-principles study Original Research Article

Under the generalized gradient approximation (GGA), the structural and electronic properties of coaxial nanocables of AlN nanowire core and SiC nanotube sheath have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The combining processes of all three hybrid systems are exothermic and the most stable structure is AlNNW@(9,0) SiCNT system. The C1Al1 and N1Si1 ionic binding characters between the SiCNT and the AlNNW are disclosed. The AlNNW@(9,0) SiCNT system is extremely suitable for application in high-power, high-temperature and high-frequency electronics devices due to its broad energy gap.