Journal
ACS NANO
Volume 3, Issue 7, Pages 1913-1921Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn900286h
Keywords
carbon nanotubes; doping; density functional theory; electronic transport; elastic properties
Categories
Funding
- CONACYT-Mexico [56787, 45772, 58899, 45762]
- Inter American Collaboration [2004-01-013/SALUD]
- Fondo Mixto de San Luis Potosi [63001 S-3908, 63072 S-3909, 60218-F1, 48300]
- FNRS
- Belgian Program on Interuniversity Attraction Poles [PA16]
- Communaute Francaise de Belgique
- Division of Materials Science and Engineering
- U.S. Department of Energy
- Center for Nanophase Materials Sciences (CNMS)
- Division of Scientific User Facilities
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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 similar to 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.
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