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. © 2014 American Chemical Society.