The effect of external electric fields on the electronic structure of (5,5)/(10,0) metal–semiconductor single wall carbon nanotube intramolecule junction

The electronic structure of (5,5)/(10,0) single wall carbon nanotube intramolecule junction under electric field is investigated based on the density functional calculation. The variations in the density of states (DOS) as well as in the local DOS of the junction are direction depended on the longitudinal electric field. The delocalization of electrons can be enhanced by transverse electric field, for example a peak is resulted at the Fermi level in the DOS. The Mulliken charges redistribute under the external electric field. Their population indicates that the charges concentrate at the interface. Furthermore, some discussions are made on the structure deformation, the highest occupied molecular orbital and the lowest unoccupied molecular orbital.