TY - JOUR
T1 - Electronic transport and mechanical properties of phosphorus- and phosphorus-nitrogen-doped carbon nanotubes
AU - Cruz-Silva, Eduardo
AU - López-Urías, Florentino
AU - Miñoz-Sandoval, Emilio
AU - Sumpter, Bobby G.
AU - Terrones, Humberto
AU - Charlier, Jean Christophe
AU - Meunier, Vincent
AU - Terrones, Mauricio
PY - 2009/7/28
Y1 - 2009/7/28
N2 - 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.
AB - 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.
KW - Carbon nanotubes
KW - Density functional theory
KW - Doping
KW - Elastic properties
KW - Electronic transport
UR - http://www.scopus.com/inward/record.url?scp=68649129105&partnerID=8YFLogxK
U2 - 10.1021/nn900286h
DO - 10.1021/nn900286h
M3 - Article
AN - SCOPUS:68649129105
SN - 1936-0851
VL - 3
SP - 1913
EP - 1921
JO - ACS Nano
JF - ACS Nano
IS - 7
ER -