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

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.

► The structural and electronic properties of AlNNW@(n,0) SiCNT (n=7,8,9) have been investigated. ► The combining processes of all three AlNNW@(n,0) SiCNT systems are exothermic. ► The most stable structure is AlNNW@(9,0) SiCNT system. ► The energy gap of AlNNW@(9,0) SiCNT is broader than that of individual AlNNW or pristine (9,0) SiCNT. ► AlNNW@(9,0) SiCNT is extremely suitable for application in high-temperature electronics devices.