Ca2C MXene monolayer as a superior material for detection of toxic pnictogen hydrides

Carbide-nitride MXene two-dimensional materials have great potential to be used in the future electronic applications. However, determining the interaction between gas molecules and two-dimensional materials is an important step for designing novel gas sensors. Herein, we theoretically investigate the sensitivity of Ca2C MXene monolayer toward pnictogen hydrides (NH3, PH3, AsH3, and SbH3). We found that the toxic gas molecules adsorption with high adsorption energies have a considerable effect on the electronic properties of the Ca2C MXene layer. The molecular dynamics calculations at 400 K also verified the thermal stability of the gas/Ca2C systems. Our results might be helpful for future researches toward application of carbide-nitride MXene materials for detecting toxic gas molecules.