Density functional study of metal phosphorene interfaces

Properties of interfaces of a phosphorene monolayer with six different low-index metal surfaces are calculated using density functional methods. Pd(111), Pd(110), Pd(100), Ti(0001), Au(110) and Ni(110) surfaces have been considered as these metals have been used as electrodes in experimental studies of phosphorene-based field effect transistor (FET) devices. In order to understand the chemistry of metal phosphorene bonding, adsorption of individual atoms of these four metals on a phosphorene monolayer has also been studied. In addition to structural and electronic properties, barriers for charge injection at these metal phosphorene interfaces have been studied by calculating the Schottky and tunneling barrier heights. Ti appears to be the best choice for metal electrode in phosphorene devices.