Abstract
A theoretical approach based on a tight-binding model is developed to study the effects of the adsorption of finite concentrations of C6H5 gas molecules on double-walled carbon nanotube (DWCNT) electronic properties. To obtain proper hopping integrals and random on-site energies for the case of one molecule adsorption, the local density of states for various hopping integrals and random on-site energies are calculated. Since C6H5 molecule is a donor with respect to the carbon nanotubes and their states should appear near the conduction band of the system, effects of various hopping integral deviations and on-site energies for one molecule adsorption are considered to find proper hopping and on-site energies consistent with expected n-type semiconductor. We found that adsorption of C6H5 gas molecules could lead to a (8.0)@(20.0) DWCNT n-type semiconductor. The width of impurity adsorbed gas states in the density of states could be controlled by adsorbed gas concentration.
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Fathalian, A. The adsorption effect of C6H5 on density of states for double wall carbon nanotubes by tight binding model. Semiconductors 46, 769–772 (2012). https://doi.org/10.1134/S1063782612060103
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DOI: https://doi.org/10.1134/S1063782612060103