Interplay Of Mechanical And Chemical Tunability Of Phosphorene For Flexible Nanoelectronic Applications

Monolayer black phosphorus (phosphorene) displays mechanical and electronic properties that make it attractive for applications in flexible electronic devices. In this work, the effects of adsorption of fluorine, chlorine, bromine, and iodine on the electronic and structural properties of phosphorene are investigated using density functional theory. We find that adsorption of these atoms on the phosphorene surface causes it to transition from being a direct to an indirect semiconductor and introduces a spinpolarized defect state. Importantly, we find that the effective electron and hole masses in these systems not only are tunable by applying mechanical strain but also vary with the direction of strain across the material. We show that the rotation of the anisotropic electrical conductance of halogen-functionalized phosphorene occurs at a lower strain than the pristine phosphorene. This work shows that the rich interplay between the electronic and the mechanical properties of functionalized phosphorene is promising for the development of flexible spintronic circuit components.