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

ABSTRACT

This work investigated the possibility of a monolayer AlC3 nanosheet as an optimistic sensor for ecologically poisonous/harmless oxygen-containing gases (OCGs), which includes CO, CO2, and H2O, implementing nonequilibrium Green's function (NEGF) and first-principles computations. The sensing properties of a pure AlC3 monolayer were explored in this study, including their mechanical and thermoelectric properties. The pristine AlC3 has a maximum mobility in the armchair direction for the hole carrier of 62797.44 cm2 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 × 1018 S m-1, 3.84 × 1013 W m-1 K-1 s-1, 0.64, and -199.35 × 10-6 V K-1, respectively. On the surface of the AlC3 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 AlC3 nanosheet, all of the OCGs exhibit electron acceptor behavior. The OCGs (CO, CO2, and H2O) 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 AlC3 proves to be an outstanding multigas reversible sensor material designed for CO, CO2, and H2O. As a result, AlC3 seems to be an excellent reversible sensor for CO, CO2, and H2O. We found remarkable variations in transport (I/V) properties and sensitivity for OCGs adsorbed on the AlC3 monolayer, which illustrates its applicability for real-world applications. The current study successfully demonstrates that the AlC3 monolayer may be utilized to create a gas sensor with outstanding sensing performance and also thermoelectric efficiency.