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Monolayer group-III monochalcogenides (MX, M = Ga, In; X = S, Se, Te), anemerging category of two-dimensional (2D) semiconductors, hold great promisefor electronics, optoelectronics and catalysts. By first-principlescalculations, we show that the phonon dispersion and Raman spectra as well asthe electronic and topological properties of monolayer MX can be tuned byoxygen functionalization. Chemisorption of oxygen atoms on one side or bothsides of the MX sheet narrows or even closes the band gap, enlarges workfunction, and significantly reduces the carrier effective mass. Moreexcitingly, InS, InSe and InTe monolayers with double-side oxygenfunctionalization are 2D topological insulators with sizeable bulk gap up to0.21 eV. Their low-energy bands near the Fermi level are dominated by the pxand py orbitals of atoms, allowing band engineering via in-plane strains. Ourstudies provide viable strategy for realizing quantum spin Hall effect inmonolayer group-III monochalcogenides at room temperature, and utilizing thesenovel 2D materials for high-speed and dissipationless transport devices.

Monolayer group-III monochalcogenides by oxygen functionalization: a promising class of two-dimensional topological insulators