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

TL;DR

This study demonstrates that oxygen functionalization of monolayer group-III monochalcogenides can induce topological insulating states with potential for room-temperature quantum spin Hall applications.

Contribution

The paper reveals that oxygen functionalization transforms certain monolayer group-III monochalcogenides into 2D topological insulators with sizeable bulk gaps, enabling room-temperature quantum spin Hall effects.

Findings

Oxygen functionalization tunes electronic and topological properties.

Double-side oxygen functionalization induces topological insulating states.

Bulk gaps up to 0.21 eV suitable for room-temperature applications.

Abstract

Monolayer group-III monochalcogenides (MX, M = Ga, In; X = S, Se, Te), an emerging category of two-dimensional (2D) semiconductors, hold great promise for electronics, optoelectronics and catalysts. By first-principles calculations, we show that the phonon dispersion and Raman spectra as well as the electronic and topological properties of monolayer MX can be tuned by oxygen functionalization. Chemisorption of oxygen atoms on one side or both sides of the MX sheet narrows or even closes the band gap, enlarges work function, and significantly reduces the carrier effective mass. More excitingly, InS, InSe and InTe monolayers with double-side oxygen functionalization are 2D topological insulators with sizeable bulk gap up to 0.21 eV. Their low-energy bands near the Fermi level are dominated by the px and py orbitals of atoms, allowing band engineering via in-plane strains. Our studies provide viable strategy for realizing quantum spin Hall effect in monolayer group-III monochalcogenides at room temperature, and utilizing these novel 2D materials for high-speed and dissipationless transport devices.