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Two-dimensional ferroelectrics are important quantum materials which havefound novel application in nonvolatile memories, however, the effects ofreversible polarization on chemical reactions and interaction with environmentsare rarely studied despite of its importance. Here, based on thefirst-principles calculations, we found distinct gas adsorption behaviors onthe surfaces of ferroelectric In2Se3 layer and the reversible gas caption andrelease controlled by ferroelectric switch. We rationalize the novel phenomenato the synergistic effect of the different electrostatic potential and electrontransfer induced by band alignments between frontier molecular orbitals of gasand band edge states of substrate. Excitingly, the adsorption of paramagneticgas molecules such as NO and NO2 can induce surface magnetism, which is alsosensitive to ferroelectric polarization direction of In2Se3, indicating theapplication of In2Se3 as threshold magnetic sensors or switcher. Furthermore,it is suggested two NO molecules prefer to ferromagnetically couple with eachother, the Curie temperature is polarization dependent which can reach up to50K, leading to the long-sought 2D molecule multiferroics. The ferroelectriccontrollable adsorption behavior and molecule multiferroic feature will findextensive application in gas caption, selective catalytic reduction andspintronic device.

Reversible Gas Sensing by Ferroelectric Switch and 2D Molecule Multiferroics in In2Se3 Monolayer