From DFT investigations of oxygen-implanted molybdenum disulfide to temperature-induced stabilization of MoS2/MoO3 heterostructure

[Display omitted] •Density Functional Theory calculations indicated the changes in geometry and HOMO LUMO energy band gap of molybdenum disulfide after implantation of oxygen.•The Raman spectroscopy and Secondary Ion Mass Spectrometry techniques confirmed the molybdenum trioxide formation and its temperature-induced stabilization of 2D MoS2 layers.•Changes in heterostructure properties, lead to the formation of a conductive/insulating MoS2/MoO3 stable heterostructure. In this work, we study the mechanism of the implantation process of two-dimensional molybdenum disulfide. We proposed the oxidation scheme and investigated the changes in the geometry of the MoS2 layer, as well as HOMO and LUMO orbitals location using the Density Functional Theory technique. We found that the oxygen was incorporated into the MoS2 structure and the MoS2/MoO3 heterostructure was created. The effect of implantation and the presence of heterostructure was investigated in the Secondary Ion Mass Spectrometry technique with atomic-resolution depth profiles. The presence of molybdenum trioxide was confirmed using Raman spectroscopy. The successful implantation allowed to obtain a stable conductive/insulating heterostructure of MoS2/MoO3 with promising properties.