Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

Abstract

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.

References in corpus (4)

• Scaling theory put into practice: first-principles modeling of transport in doped silicon nanowires
• Benchmark density functional theory calculations for nano-scale conductance
• Influence of O2 and N2 on the conductivity of carbon nanotube networks
• Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms

Cited by in corpus (5)

• Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes
• Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
• Carbon nanotubes as heat dissipaters in microelectronics
• Theoretical Insight into the Internal Quantum Efficiencies of Polymer/C${}_{60}$ and Polymer/SWNT Photovoltaic Devices
• Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes