Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning

Journal Article · Thu Aug 05 04:00:00 EDT 2010 · The Journal of Physical Chemistry Letters, 1(15):2269-2273

DOI:https://doi.org/10.1021/jz100753x· OSTI ID:1006295

An, Wei; Turner, C H

We investigate the energetics of forming heteronanotubes, which are combinations of pure carbon nanotube (CNT) segments and boron-nitride nanotube (BNNT)segments. Our density functional theory calculations predict that the adverse impacts of heterojunctions on the nanotube stability can be minimized if the CNTand/or the BNNT building block segments are sufficiently large along the axial direction (corresponding to circular junctions). As such, carbon-boron-nitride heteronanotubes can be thermodynamically competitive in stability, as compared to pure CNTs and BNNTs of similar geometry, and this is in good agreement with previous experimental observations. In addition, we find that the highest occupied crystal orbital/lowest unoccupied crystal orbital (HOCO-LUCO) gap of carbon-boron-nitride heteronanotubes can be significantly tuned by modifying the CNT and BNNT combinations, the tube chirality, or the junction geometry (i.e., circular or linear).

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1006295
• Journal Information: The Journal of Physical Chemistry Letters, 1(15):2269-2273, Journal Name: The Journal of Physical Chemistry Letters, 1(15):2269-2273 Journal Issue: 15 Vol. 1
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
77 NANOSCIENCE AND NANOTECHNOLOGY
CARBON
CHIRALITY
Environmental Molecular Sciences Laboratory
FUNCTIONALS
GEOMETRY
HETEROJUNCTIONS
NANOTUBES
STABILITY
TUNING