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Theoretical study on detection of harmful molecules for designing carbon-nanotube-based sensors
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DOI：10.1016/j.chemphys.2025.112933.png)
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Abstract
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We present the electronic transport of pyridine-type and pyrrole-type nitrogen-doped semiconducting carbon nanotubes (N-doped CNTs) and the adsorption effects of harmful molecules on transport properties of periodically aligned N-doped CNTs based on our first-principles quantum transport study. By using the Ndoped CNTs with not a single defect but periodically aligned defects, harmful molecules (CO, NO and NO2) are found to be selectively detectable in air by measuring the variation of the conductance without any applied bias voltages. Therefore, the pyridine-type and the pyrrole-type N-doped CNTs are found to be useful materials for designing low-power sensors. Moreover, we also discuss how the dopant-defect density affects the transport properties. It is revealed that the pyridine-type and pyrrole-type N-doped CNTs could act as a highly sensitive quantum sensor material to detect even a single molecule.
Keywords:
Carbon Nanotubes
Nitrogen doping
Gas detection
First-principles transport theory
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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