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In the present investigation, we studied the structural stability and electronic properties of bare and various adsorbed gas molecules ZGaNNR-2, ZGaNNR-4 and ZGaNNR-6 configurations. The electronic properties of all considered ZGaNNR configurations exhibit the metallic behaviour and it is verified through their band structures and densities of states. Based on binding energy/adsorption calculations, Bare-ZGaNNR-6 and O2-ZGaNNR-6 configurations found the most thermostatic stable and energetically favoured configurations among all other considered ZGaNNRs. In transmission spectra, many distinct conductive states are observed in case of CO2-ZGaNNR-6. The selectivity of CO2/O2 ZGaNNR has emerged as the most preferred (24.6) one among all considered configurations. CO2-ZGaNNR-6 is emerged as the fast sensing device due to the lower recovery time (0.14 sec). The proposed device proves the high sensing capability towards the nano-scale devices.

DFT Investigation on Targeted Gas Molecules Based on Zigzag GaN Nanoribbons for Nano Sensors