Abstract
The detection and clean-up of the organophosphate (OP) compounds have special importance for those who work in the field of health and governments due to the bad effects of these compounds on human health. In this paper, we have employed the PBE level of theory and ultrasoft pseudopotentials to investigate the ability of silicon carbide nanotubes (SiCNTs) as sensors for organophosphate detection. We found that the binding energy and charge transfer for adsorption of OP on (6,0) SiCNT represents the formation of a strong bond. However, the ΔE Gap demonstrates the significant changes (12%) in the electronic properties of (10,0) SiC nanotubes which could induce considerable alteration in the SiCNT electrical conductivity. According to the results, the OP can be adsorbed on SiCNT and these types of nanotubes can be promising candidates for detecting organophosphate compounds. The non-equilibrium Green function (NEGF) method shows good performance for the sensor sensitivity.
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