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

Abstract

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 O 2 -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 CO 2 -ZGaNNR-6. The selectivity of CO 2 /O 2 ZGaNNR has emerged as the most preferred (24.6) one among all considered configurations. CO 2 -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.