Atomic-registry-dependent electronic structures of sulfur vacancies in ReS 2 studied by scanning tunneling microscopy/spectroscopy

Rhenium disulfide (ReS2) is regarded as a promising candidate for optoelectronic applications (e.g., infrared photodetector), as it maintains a direct bandgap regardless of the number of layers unlike other typical transition metal dichalcogenides. Therefore, it is very important to understand and control the defects of ReS2 for enhancing the performance of photodevices. In this work, we studied the electronic structures of ReS2 affected by sulfur vacancies of different atomic registries at the atomic scale. The atomic and electronic structures of the mechanically exfoliated ReS2 flakes were investigated using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS), and were confirmed using density functional theory (DFT) calculations. The atomic structural models indicate four distinguishable atomic registries of sulfur vacancies on one face of ReS2. Energetically, these atomic vacancies prefer to locate on the bottom side of the top monolayer of ReS2 flakes. Only two among four possible kinds of vacancies could be observed using STM and STS, and they were identified using additional DFT calculations. We believe that our results regarding the identification of the defects and understanding the corresponding effects for electronic structures will provide important insights to enhance the performances of ReS2-based optoelectronic devices in the future.