Theoretical study on quantum transport of carbon nanotubes for detecting toxic molecules: The role of dopants

Content Provider	Directory of Open Access Journals (DOAJ)
Author	Yoshitaka Fujimoto
Abstract	We study the effects of dopant atoms on quantum transport and adsorption properties of environmentally harmful (CO2), toxic (CO) and common (O2 and N2) molecules of carbon nanotubes (CNTs) based on the first-principles electronic structure and quantum transport study. It is found that CO and O2 molecules can bind on the boron (B)-doped (14,0) CNTs with relatively large adsorption energies and short binding distances in air. We also studied the quantum transport of B-doped (14,0) CNTs for the adsorption of the molecules. The quantum transport properties of the CNTs are found to be sizably varied by the introduction of a dopant atom and the adsorption of the molecules. The nature of the variation of the quantum conductance induced by the doping as well as the molecular adsorption is discussed, and the possibility to individually detect toxic CO and common O2 molecules under low bias voltages is also discussed.
Related Links	https://pub.iapchem.org/ojs/index.php/JESE/article/view/1243
e-ISSN	18479286
DOI	10.5599/jese.1243
Journal	Journal of Electrochemical Science and Engineering
Issue Number	3
Volume Number	11
Language	English
Publisher	International Association of Physical Chemists (IAPC)
Publisher Place	Croatia
Access Restriction	Open
Subject Keyword	Chemistry First-principles Electronic Transport Theory Conductance Doping Molecular/gas Sensors
Content Type	Text
Resource Type	Article