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arXiv · 1001.2538

Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

J. M. García-Lastra·D. J. Mowbray·K. S. Thygesen·A. Rubio·K. W. Jacobsen
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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.

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J. M. García-Lastra, D. J. Mowbray, K. S. Thygesen, A. Rubio, K. W. Jacobsen. 2010-01-14. Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes. https://doi.org/10.1103/physrevb.81.245429

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