Phosphorene nanoribbons: Passivation effect on bandgap and effective mass

The edge passivation effect of phosphorene nanoribbons is systematically investigated using density functional theory. Hydrogen and fluorine atoms passivate the metallic edge states of nanoribbons and can open a bandgap up to 2.25 eV. The two configurations of passivated atoms can exist at two edges and affect the bandgap of narrow nanoribbons. The bandgap of each type of zPNRs decreases as the ribbon's width increases, which can be attributed to the quantum confinement effect. The new configuration, named C-b, can effectively reduce the effective mass of electrons, which benefits the future design of phosphorene-based electronic devices. (C) 2014 Elsevier B.V. All rights reserved.