Journal article · Preprint article
Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes
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, and H2S) and the main components of air (N2, O2, and 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.
Language: | English |
---|---|
Publisher: | Published by the American Physical Society through the American Institute of Physics |
Year: | 2010 |
Pages: | 31 |
ISSN: | 1550235x , 10980121 and 01631829 |
Types: | Journal article and Preprint article |
DOI: | 10.1103/PhysRevB.81.245429 |
ORCIDs: | García Lastra, Juan Maria , Thygesen, Kristian Sommer and Jacobsen, Karsten Wedel |