Optical transitions of native defects in single-walled carbon nanotubes: Time-dependent density functional theory study

ABSTRACT

Optical transitions of a pristine (8,0) single-walled carbon nanotube (SWCNT) and the (8,0) SWCNT containing three types of defects were calculated based on electronic structures obtained using the density functional theory (DFT) corrected by the van der Waals (vdW) interactions. The photon absorption energies (PAE) of the pristine (8,0) SWCNT and defected (8,0) SWCNTs were calculated using time-dependent density functional theory (TDDFT). We found that all three defects studied, namely, single vacancy, diatom vacancy, and Stone-Wales, have characteristic PAEs lower than the PAE of the pristine SWCNT. The calculated PAE could be used to identify native defects in semiconducting (8,0) SWCNT.

KEYWORDS:

• Native defects
• SWCNT
• TDDFT
• UV-Vis
• optical transitions

Additional information

Funding

This work was partially supported by NANOTEC, NSTDA (Thailand) through its Center of Excellence Network Program and the Thailand Center of Excellence in Physics (ThEP Center), Commission on Higher Education, Bangkok, Thailand.