First-principles study of atomic adsorptions on phosphorene

Phosphorene with a moderate intrinsic band gap around 1eV and appropriate carrier mobility merits a next-generation electronic devices. One of the interesting characters of phosphorene is anisotropic electronic and optical properties due to its puckered atomic structures, providing an interesting realization of self-assembled low-dimensional nanostructure on it. In this study, we investigated electronic and magnetic properties of two-dimensional atomic layer formed on phosphorene by using density-functional theory calculations. We explored adsorption properties of various atoms on phosphorene and calculated energetics to predict two-dimensional atomic arrangements on top of phosphorene. In a strong spin-orbit system, we also found anisotropic spin splitting owing to its structural anisotropic.