Interaction of NO Gas Molecules with the Edges of Armchair ZnO Nanoribbons for Designing Nanosensors

The search of novel materials for designing upcoming sensors needs special attention to continue our journey of advanced sensor developments. With this quest, in current work, we discussed the adsorption and interaction of toxic gas (NO) molecules with the extremity of armchair ZnO nanoribbons (AZnONR) in various possible scenarios. Observations indicated that NO-molecule prefers to be attached at the nanoribbon edges via N-side. A stable chemical bond was formed to mediate the bonding between the host ribbon and the guest molecule. The calculated electronic band gap of H-passivated AZnONR are reciprocal to the ribbon size and varies from 3.32 to 2.27 eV corresponding to different widths. All the nanoribbons maintain their perfect planar geometry after NO-adsorption. Interestingly, the adsorption of NO-molecules has profound effect on the electronic properties of AZnONR. A direct to indirect band gap conversion as well as realization of semi-metallic and pure metallic character has been obtained depending upon the adsorption configuration of NO-molecules. Our findings indicate that AZnONR could be a potential material to adsorb and identify the existence of NO gas molecules via change in the electronic properties.