Among two dimensional (2D) transition metal dichalcogenides (TMDs), platinum diselenide (PtSe2) stands at a unique place in the sense that it undergoes a phase transition from type-II Dirac semimetal to indirect-gap semiconductor as thickness decreases. Defects in 2D TMDs are ubiquitous and they play crucial roles in understanding electronic, optical, and magnetic properties and tailoring them for desirable applications. Here we investigate intrinsic point defects in ultrathin 1T-PtSe2 layers grown on mica through the chemical vapor transport method, using scanning tunneling microscopy (STM) and first-principles calculations. We found five distinct defects from STM topography images and obtained the local density of states of the defects. By combining the STM results with the first-principles calculations, we identified the types and characteristics of these defects, which are Pt vacancies at the topmost and next monolayers, Se vacancies in the topmost monolayer, and Se antisites at Pt sites within the topmost monolayer. Interestingly, our study shows that the Se antisite defects are the most abundant with the lowest formation energy in a Se-rich growth condition, in contrast to cases of 2D TMD MoS2 family. Our findings will directly influence tuning of carrier mobility, charge carrier relaxation, and electron-hole recombination rates by defect engineering or growth condition in thin semiconductor PtSe2 layers.
Published : "arXiv Mesoscale and Nanoscale Physics".