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

Abstract

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 ϳ200 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 Pdoped nanotubes display promising properties for components in composite materials and, in particular, for fast response and ultra sensitive sensors operating at the molecular level.

Electronic Structure Modification of Ion Implanted Graphene: The Spectroscopic Signatures of p- and n-Type Doping

“…11,12 Several approaches have been proposed to open a band gap in graphene, including the restriction of its physical dimensions into ribbons [13][14][15] and the introduction of defects or dopants. 15,16 More specifically the introduction of nitrogen or boron atoms in the graphene lattice is predicted to have a drastic effect on graphene's band structure and to lead to the opening of a band gap, thus resulting in n6 type 17,18 or p6type doping, 19,20 respectively, with carrier concentrations allowing practical transistor applications. All the predictions on the exact effect of the incorporated dopant atoms in graphene suggest that the resulting band structure depends on the density and periodicity (or not) of the dopant atoms in the graphene lattice, 18,[20][21][22] as well as on the presence of adjacent defects.…”

“…15,16 More specifically the introduction of nitrogen or boron atoms in the graphene lattice is predicted to have a drastic effect on graphene's band structure and to lead to the opening of a band gap, thus resulting in n6 type 17,18 or p6type doping, 19,20 respectively, with carrier concentrations allowing practical transistor applications. All the predictions on the exact effect of the incorporated dopant atoms in graphene suggest that the resulting band structure depends on the density and periodicity (or not) of the dopant atoms in the graphene lattice, 18,[20][21][22] as well as on the presence of adjacent defects. [23][24][25][26] To add to the complexity of the situation, the synthesis conditions of doped graphene, which most commonly follow the chemical route, yield graphene samples of varying quality, 17 often with several types of dopant atom and defect configurations within the same specimen.…”

The effect of C, Si, N, and P impurities on structural and electronic properties of armchair boron nanotube

“…Due to unique structure of the BNT (hexagonal and triangular pattern), endothermic process can be expected. Endothermic processes for doping with non-metal atoms in different structures were obtained [44][45][46][47]. The most favorite site for C, Si, N, and P atoms is 2, 1, 1, and 3 sites, respectively.…”

Recent Advances in Heteroatom-Doped Graphene Materials as Efficient Electrocatalysts towards the Oxygen Reduction Reaction

“…The larger P−C bond length (1.79 Å) than 1.42 Å for C−C sp 2 bonds combined with the difference in bond angles, forces P to protrude from the graphene plane. 48 These different features also facilitate the adsorption of O 2 and result in improved reaction rate of the overall oxygen reduction process. Poyato and co-workers showed that the four-electron transfer mechanism is the thermodynamically predominant pathway in the ORR on the studied P-doped graphene surfaces because the two-electron transfer mechanism is energetically less favourable.…”