Electronic structures and transport properties of the Bi2O2Se nanoribbons with different edge passivation types

Abstract

The electronic structures and transport properties of edge-passivated Bi2O2Se nanoribbons have been investigated by combining the density functional theory and non-equilibrium Green’s functions. Compared with the bare Bi2O2Se nanoribbons, the stability of H, F, Cl-passivated Bi2O2Se nanoribbons is greatly improved. The band structures show that the bare Bi2O2Se nanoribbons are metallic whereas H, F, Cl-passivated ones are direct band gap semiconductors, and their band gaps slightly decrease as increasing ribbon width due to the quantum confinement effect. Meanwhile, the current-voltage characteristics of edge-passivated Bi2O2Se nanoribbons have also been obtained. The results show that not only the ribbon width, but also the edge passivation atom can effectively manipulate the electronic transport properties of Bi2O2Se nanoribbons. These findings can help us to make appropriate choices in edge passivation atom and ribbon width to adjust the electronic transport properties of Bi2O2Se nanoribbons.