Journal
SCIENTIFIC REPORTS
Volume 4, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep03609
Keywords
-
Categories
Funding
- Interconnect Focus Center (MARCO program) of New York State
- State of New York
Ask authors/readers for more resources
The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of the (7,0), (8,0) and (10,0) carbon nanotubes are renormalized to smaller values in the presence of the dielectric h-BN substrate. The decrease in the band gap is the result of a polarization-induced screening effect, which alters the correlation energy of the frontier CNT orbitals and stabilizes valence band maximum and conduction band minimum. The value of the band gap renormalization is on the order of 0.25 to 0.5 eV in each case. Accounting for polarization-induced band gap changes is crucial in comparing computed values with experiment, since nanotubes are almost always grown on substrates.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available