Electronic transport and mechanical properties of phosphorus- and phosphorus-nitrogen-doped carbon nanotubes.
We present a density functional theory study of the electronic structure, quantum transport and mechanical properties of recently synthesized phosphorus (P) and phosphorus-nitrogen (PN) doped single-walled carbon nanotubes. The results demonstrate that substitutional P and PN doping creates localized electronic states that modify the electron transport properties by acting as scattering centers. Nonetheless, for low doping concentrations (1 doping site per ∼200 atoms), the quantum conductance for metallic nanotubes is found to be only slightly reduced. The substitutional doping also alters the mechanical strength, leading to a 50% reduction in the elongation upon fracture, while Young's modulus remains approximately unchanged. Overall, the PN- and P-doped nanotubes display promising properties for components in composite materials and, in particular, for fast response and ultra sensitive sensors operating at the molecular level.
Cruz-Silva
Eduardo
E
Laboratory for Nanoscience and Nanotechnology Research (LINAN) and Advanced Materials Department, IPICyT. Camino a la Presa Sn. Jose 2055, San Luis Potosí, Mexico, 78216.
López-Urías
Florentino
F
Muñoz-Sandoval
Emilio
E
Sumpter
Bobby G
BG
Terrones
Humberto
H
Charlier
Jean-Christophe
JC
Meunier
Vincent
V
Terrones
Mauricio
M