Electronic Transport and Mechanical Properties of Phosphorus- and Phosphorus−Nitrogen-Doped Carbon Nanotubes

• Published in: ACS nano Vol. 3; no. 7; pp. 1913 - 1921
• Main Authors: Cruz-Silva, Eduardo, López-Urías, Florentino, Muñoz-Sandoval, Emilio, Sumpter, Bobby G, Terrones, Humberto, Charlier, Jean-Christophe, Meunier, Vincent, Terrones, Mauricio
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.07.2009
• Subjects: doping; electronic transport; carbon nanotubes; density functional theory; elastic properties
• ISSN: 1936-0851; 1936-086X
• DOI: 10.1021/nn900286h

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.