The structural, mechanical and electronic properties of (4, 4) SiC/C nanotube heterojunction: A first-principles study

The mechanical and electronic properties of the heterojunction formed by (4, 4) carbon nanotube (CNT) and (4, 4) silicon carbide nanotube (SiCNT) have been studied by using first-principles density functional theory. It is found that the Young’s modulus of the heterojunction is mainly determined by that of SiCNT. The SiC/C nanotube heterojunction is broken near the junction interface with applying a relative large uniaxial strain along the axial direction, and then forming a SiC cage. Band structure shows that (4, 4) SiC/C nanotube heterojunction is a semiconductor with direct band gap. Both valence band maximum and conduction band minimum originate from CNT segment. The effect of CNT and SiCNT length on the electronic structures of the nanotube heterojunction is investigated. The Schottky barrier of the nanotube heterojunction is also estimated.