Surface structure determination of black phosphorus using photoelectron diffraction

Abstract

The atomic structure of single-crystalline black phosphorus is studied using high-resolution synchrotron-based photoelectron diffraction (XPD). The results show that the topmost phosphorene layer in the black phosphorus is slightly displaced compared to the bulk structure and presents a small contraction in the direction perpendicular to the surface. Furthermore, the XPD results show the presence of a small buckling among the surface atoms, in agreement with previously reported scanning tunneling microscopy results. The contraction of the surface layer added to the presence of the buckling indicates a uniformity in the size of the $s{p}^{3}$ bonds between P atoms at the surface.