Effect of doping and defects on the electronic structure of DWCNTs
Presenter Status
Graduate Student
Session
F-2
Location
CSH Room 108
Start Date
9-5-2014 2:30 PM
End Date
9-5-2014 3:00 PM
Presentation Abstract
Theoretical studies regarding the electronic properties of double-walled carbon nanotubes (DWCNTs) have found that the interaction between tubes has interesting consequences on the electronic structure [1]. The modification of the electronic structure would inevitably affect the transport through DWCNTs. In this work, the electronic properties of DWCNTs were calculated computationally via first-principles simulations. The first approach to the problem was to study the effect of different possible chirality combinations on the electronic structure of DWCNTs. After which, the effect of doping on the electronic structure of DWCNTs was simulated. For this purpose, the use of iodine as well as some transition metals as dopants in DWCNTs was studied using the SIESTA method. Finally, structural defects such as vacancies were also incorporated into DWCNTs structures to assess their impact on the electronic structure of these molecules. For the intertube interaction, the electronic band structure of the individual CNTs is modified when simulated in a DWCNT configuration, as observed around the Fermi level. The addition of dopants and defects to DWCNTs causes shifts in the electronic band structure, which ultimately affects the transport through the DWCNTs.
Effect of doping and defects on the electronic structure of DWCNTs
CSH Room 108
Theoretical studies regarding the electronic properties of double-walled carbon nanotubes (DWCNTs) have found that the interaction between tubes has interesting consequences on the electronic structure [1]. The modification of the electronic structure would inevitably affect the transport through DWCNTs. In this work, the electronic properties of DWCNTs were calculated computationally via first-principles simulations. The first approach to the problem was to study the effect of different possible chirality combinations on the electronic structure of DWCNTs. After which, the effect of doping on the electronic structure of DWCNTs was simulated. For this purpose, the use of iodine as well as some transition metals as dopants in DWCNTs was studied using the SIESTA method. Finally, structural defects such as vacancies were also incorporated into DWCNTs structures to assess their impact on the electronic structure of these molecules. For the intertube interaction, the electronic band structure of the individual CNTs is modified when simulated in a DWCNT configuration, as observed around the Fermi level. The addition of dopants and defects to DWCNTs causes shifts in the electronic band structure, which ultimately affects the transport through the DWCNTs.