Native Pb vacancy defects induced p-type characteristic in epitaxial monolayer PbSe

Abstract: PbSe, a predicted two-dimensional (2D) topological crystalline insulator (TCI) in the monolayer limit, possess excellent thermoelectric and infrared optical properties. Native defects in PbSe take a crucial role for the applications. However, little attention has been paid to the defect induced doping characteristics. Here, we provide an experimental and theoretical investigation of defects induced p-type characteristic on epitaxial monolayer PbSe on Au(111). Scanning tunneling microscopy (STM) measurements demonstrate an epitaxial PbSe monolayer with a fourfold symmetric lattice. Combined scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations reveal a quasi-particle bandgap of 0.8eV of PbSe. STM results unveil that there are two types of defects on the surface, one is related the vacancies of Pb atoms and the other is the replacement of the absent Se atoms by Pb. Corresponding theoretical optimization confirms the structures of the defects. More importantly, both STS measurements and DFT calculations give evidence that the Pb vacancies move the Fermi energy inside the valence band and produce extra holes, leading to p-type characteristics of PbSe. Our work provides effective information for the future research of device performance based on PbSe films.