Vacancies and oxidation of 2D group-IV monochalcogenides

TL;DR

This study uses density-functional theory to analyze vacancies and oxidation in 2D group-IV monochalcogenides, revealing their relative stability against oxidation and potential defect treatments.

Contribution

It provides the first detailed theoretical investigation of oxygen defects in SnS, SnSe, GeS, and GeSe monolayers, highlighting defect stability and electronic structure preservation.

Findings

Oxygen can substitute for chalcogens, maintaining electronic properties.

Monochalcogenides are less prone to oxidation than phosphorene.

Annealing may mitigate defect-related loss mechanisms.

Abstract

Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence that these materials are less prone to oxidation than phosphorene, with which monochalcogenides are isoelectronic and share the same orthorhombic structure. Concurrent oxygen defects are expected to be vacancies and substitutional oxygen. We show that it is energetically favorable oxygen be incorporated into the layers substituting for a chalcogen (O S/Se defects), and different from most of the other defects investigated, this defect preserves the electronic structure of the material. Thus, we suggest that annealing treatments can be useful for the treatment of functional materials where loss mechanisms due to the presence of defects are undesirable.