Abstract
Comparative computational analysis of electrical sensing capabilities of AGNR, Al-doped AGNR and Fe-doped AGNR towards arsenic species in +3 and + 5 oxidation states is presented. For this adsorption studies of arsenous and arsenic acid in different orientations on pristine and metal-doped AGNR are carried out. The adsorption energy (Eads) of arsenous acid on doped-AGNRs is nearly same (~-1.70 eV in orientation B1), however for arsenic acid adsorbed on Al-AGNR, Eads is quite high (−10.69 eV) vis-à-vis that for Fe-AGNR (−2.87 eV). The sensitivity trend based on change in current upon adsorption follows order Fe-AGNR > Al- AGNR > P-AGNR.
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