Monolayer AlC₃: Mechanical, Thermoelectric, and Promising Sensing Properties for Environmentally Toxic/Nontoxic Oxygen-Containing Gases

This work investigated the possibility of a monolayer AlC 3 nanosheet as an optimistic sensor for ecologically poisonous/harmless oxygen-containing gases (OCGs), which includes CO, CO 2, and H 2 O, implementing nonequilibrium Green’s function (NEGF) and first-principles computations. The sensing properties of a pure AlC 3 monolayer were explored in this study, including their mechanical and thermoelectric properties. The pristine AlC 3 has a maximum mobility in the armchair direction for the hole carrier of 62797.44 cm 2 V –1 s –1 . At room temperature, the value of electrical conductivity (σ), thermal conductivity (κ), figure of merit ( ZT ), and Seebeck coefficient ( S ) are 2.07 × 10 18 S m –1, 3.84 × 10 13 W m –1 K –1 s –1, 0.64, and −199.35 × 10 –6 V K –1, respectively. On the surface of the AlC 3 nanosheet, we found variability in adsorption energies, electronic parameters, charge transfer, recovery time, work function, and I / V transport properties for these OCGs. When gas molecules cooperate with the surface of the AlC 3 nanosheet, all of the OCGs exhibit electron acceptor behavior. The OCGs (CO, CO 2, and H 2 O) are noticed to have relatively short recovery times, though, because of their low adsorption energies. Overall, due to the remarkably short recovery time of OCGs, monolayer AlC 3 proves to be an outstanding multigas reversible sensor material designed for CO, CO 2, and H 2 O. As a result, AlC 3 seems to be an excellent reversible sensor for CO, CO 2, and H 2 O. We found remarkable variations in transport ( I / V ) properties and sensitivity for OCGs adsorbed on the AlC 3 monolayer, which illustrates its applicability for real-world applications. The current study successfully demonstrates that the AlC 3 monolayer may be utilized to create a gas sensor with outstanding sensing performance and also thermoelectric efficiency.