Vacancies and oxidation of 2D group-IV monochalcogenides

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.

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Oxygen defects in phosphorene
• Accessing the transport properties of pristine few-layer black phosphorus by van der Waals passivation in inert atmosphere
• Phosphorene analogues: isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
• Electrical characterization of fully encapsulated ultra thin black phosphorus-based heterostructures with graphene contacts
• NIR Schottky Photodetectors Based on Individual Single-Crystalline GeSe Nanosheet
• Enhanced piezoelectricity and modified dielectric screening of 2-D group-IV monochalcogenides
• Phosphorene oxides: bandgap engineering of phosphorene by oxidation
• Air passivation of chalcogen vacancies in two-dimensional semiconductors
• A universal chemical potential for sulfur vapours
• Donor and Acceptor Levels in Semiconducting Transition Metal Dichalcogenides

Cited by in corpus (7)

• Recent Advances in Two-Dimensional Metal Monochalcogenides
• Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
• Water splits to degrade two-dimensional group-IV monochalcogenides in nanoseconds
• Doping-induced persistent spin helix with large spin splitting in monolayer SnSe
• Germanium monosulfide as a natural platform for highly anisotropic THz polaritons
• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
• Localized Excitons in Defective Monolayer Germanium Selenide