Studies Of Electronic Structure And Properties Of Boron-Nitride-carbon Nanotubes

It is one of the important fields of the Nanoscale microelectronics research that making a research of the electronic structure of one dimensional nanotubes and the unique mechanics and electronic properties, which has practical significance in both theory and application. This paper, aiming at the basic problem of this field, analyzed systematically the electronic structure and bonding of the zigzag(10,0) Boron-nitride-Carbon nanotubes by making use of the ROHF method of ab initio calculation and DFT-ROB3LYP on the high level basis set. Starting from the calculation of the total energy of BNC2NTs, we found the correspondent stable structure. Comparing the Carbon nanotubes and Boro-Nitride nanotubes of the same structure with HOMO, LUMO, Femi energy level, graph of density of states, Mulliken charge population and the bonding graph of the atoms, the result showed that BNC2NTs bear the admittance of dopant broadband semi-conductor. And then, we added the content of boro and nitride to the nanotubes, and made an optimization and calculation of (BN)2C4NTs. By comparison with BNC2NTs, the (BN)2C4NTs bear the admittance of dopant narrowband semi-conductor. We found that Boro-Nitride-Carbon nanotubes bear the properties of Carbon nanotubes, the atoms of B,N make a function of impurity in the nanotubes, and it forms a big ring bond orbit among the atoms of carbon. With the increase of the content of atom of B,N, more charges transfer, HOMO and Femi energy expands, real forbidden energy bond reduces, which makes nanotubes change from broadbond semi-conductor to narrow one. The research and analysis will do some contributes to further understanding of the electronic structure and properties of Boro-Nitride-Carbon nanotubes.