title: Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons.
abstract: Passivated phosphorene nanoribbons, armchair (a-PNR), diagonal (d-PNR), and zigzag (z-PNR), were investigated using density functional theory. Z-PNRs demonstrate the greatest quantum size effect, tuning the bandgap from 1.4 to 2.6 eV when the width is reduced from 26 to 6 Å. Strain effectively tunes charge carrier transport, leading to a sudden increase in electron effective mass at +8% strain for a-PNRs or hole effective mass at +3% strain for z-PNRs, differentiating the (mh*/me*) ratio by an order of magnitude in each case. Straining of d-PNRs results in a direct to indirect band gap transition at either -7% or +5% strain and therein creates degenerate energy valleys with potential applications for valleytronics and/or photocatalysis.
authors.affiliation: Department of Chemistry, University College London , London WC1E 6BT, United Kingdom.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Han
authors.forename: Henry Morgan
authors.initials: HM
authors.lastname: Stewart
authors.forename: Stephen A
authors.initials: SA
authors.lastname: Shevlin
authors.forename: C Richard A
authors.initials: CR
authors.lastname: Catlow
authors.forename: Zheng Xiao
authors.initials: ZX
authors.lastname: Guo