Designing real nanotube-based gas sensors

Author(s)

Rocha‚ AR ; Rossi‚ M. ; Fazzio‚ A. ; da Silva‚ A.J.R.

• Document type: Journal article
• Source: Physical Review Letters; v. 100, n. 17, p. 176803, 2008.

Abstract

Using a combination of density functional theory and recursive Green's functions techniques, we present a full description of a large scale sensor, accounting for disorder and different coverages. Here, we use this method to demonstrate the functionality of nitrogen-rich carbon nanotubes as ammonia sensors as an example. We show how the molecules one wishes to detect bind to the most relevant defects on the nanotube, describe how these interactions lead to changes in the electronic transport properties of each isolated defect, and demonstrate that there are significative resistance changes even in the presence of disorder, elucidating how a realistic nanosensor works. (AU)

• FAPESP's process: 05/59581-6 - Simulation and modeling of nanostructures and complex materials
• Grantee: Adalberto Fazzio
• Support Opportunities: Research Projects - Thematic Grants