Robust charge spatial separation and linearly tunable band gap of low-energy tube-edge phosphorene nanoribbon

Versatile applications have been proposed for phosphorene nanoribbons (PNRs), whose properties depend strongly on the edge structures. Recently, a unique tube-reconstruction at the zigzag edge (ZZ[Tube]) of PNRs was discovered to be the lowest configuration. Therefore, studies on PNRs should be reconsidered. In this paper, we systemically explore the width and strain effects on zigzag PNRs with different edge structures, including ZZ[Tube], ZZ and ZZ[ad] edges. ZZ PNRs always have small band gaps which are nearly independent of both width and strain. A remarkable band gap exists in ZZ[ad] PNRs which increases with a decrease in the ribbon width but is not sensitive to strain. In contrast, the band gaps of ZZ[Tube] PNRs change from 1.08 to 0.70 eV as the width increases from 12 to 65 Å. In addition, the band gaps of ZZ[Tube] PNRs show a linear response under a certain range of strain. In addition, the carrier effective masses (0.50 m(0) for electrons and 0.94 m(0) for holes) of ZZ[Tube] PNRs are much lower than for ZZ[ad], and the VBM and CBM charges are robustly spatially separated even under strains ranging from −5% to 5%. Their ease of formation, lowest energy, light effective mass, linear band gap response to strain and robust charge spatial separation provide ZZ[Tube] PNRs with potentially excellent performance in microelectronic and opto-electric applications.