DFT Investigation on Targeted Gas Molecules Based on Zigzag GaN Nanoribbons for Nano Sensors
Mandar Jatkar, Kamal K. Jha, Sarat Kumar Patra
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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> -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 <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> -ZGaNNR-6. The selectivity of CO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> /O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> ZGaNNR has emerged as the most preferred (24.6) one among all considered configurations. CO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> -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.