2D GaC₃ Monolayer for Sensing Environmental Toxic/Nontoxic Gases (ETGs/ENTGs) under First-Principles Investigation

Monolayer GaC 3 nanosheet was examined in this study as a potential sensor for ecologically toxic/nontoxic gases (ETGs/ENTGs), including O 2, H 2 O, CO 2, CO, NO, NO 2, N 2, and NH 3 . Nonequilibrium green’s function (NEGF) and first-principles approaches were employed to calculate and analyze the data. On the surface of the GaC 3 nanosheet, we found variations in electronic parameters, e.g., adsorption energies, recovery time, charge transfer, work function, and I / V properties for these ETGs/ENTGs. In the presence of interacting gas molecules with the GaC 3 nanosheet surface, all ETGs/ENTGs exhibit electron acceptor behavior. Among all ETGs/ENTGs, gas molecules NO 2 and NH 3 exhibit distinct magnetic effects after adsorption on the surface of monolayer GaC 3 . The longer recovery time of 0.57 s is a direct reflection of the best adsorption energy for the adsorbed NH 3 molecule on the GaC 3 nanosheet at ambient temperature. It is feasible that NH 3 might be used as a one-time nonreversible gas sensor due to the fact that its recovery time is somewhat longer. The positive adsorption energy of NO 2 molecules implies that they are not suited for gas detection devices. The relatively small adsorption energies of O 2, CO 2, H 2 O, CO, NO, and N 2 have extremely short recovery times. As a finding, GaC 3 appears to be a superior reversible sensor for oxygen-containing gases (O 2, CO, CO 2, and H 2 O) and nitrogen-containing gases (NO and N 2 ). We found significant changes in I / V characteristics and sensitivity for ETGs/ENTGs adsorbed on the GaC 3 monolayer, which illustrates its applicability to real-world applications. The present study successfully demonstrates that GaC 3 may be employed to develop a gas sensor with outstanding sensing performance for ETGs/ENTGs.