Theoretical Study Toward Understanding the Electronic Properties of Armchair Hetero Nanotubes

Using the density functional theory ‘DFT’ code ‘SIESTA’ combined with a Green’s function scattering approach ‘GFSA’ code ‘GOLLUM’, we investigate the electronic properties of hetero nanotubes, density of states ‘DOS’, electronic band structure BS, transmission coefficient T(E) and current-voltage curve. We simulated four different hetero structures of nanotubes which are: 1- Hetero nanotube with one graphene ring and one boron nitride ring. 2- Hetero nanotube with two graphene ring and one boron nitride rings. 3- Hetero nanotube with three graphene ring and one boron nitride rings. 4- Hetero nanotube with four graphene ring and one boron nitride rings nanotubes. The results show that there is a clear reduction in energy gap ‘Eg’ of hetero nanotubes comparing with the insulator boron nitride (Eg≈4.6 eV) and also this kind of hetero nanotubes have zero states at Fermi energy comparing with conductor carbon nanotube which has finite states at Fermi energy. This is could be a good method to design a semiconductor with desirable band gap.