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Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons

Han, X; Stewart, HM; Shevlin, SA; Catlow, CR; Guo, ZX; (2014) Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters , 14 (8) pp. 4607-4614. 10.1021/nl501658d. Green open access

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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.

Type: Article
Title: Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/nl501658d
Publisher version: http://dx.doi.org/10.1021/nl501658d
Language: English
Additional information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/nl501658d
Keywords: Phosphorene; black phosphorus; nanostructures; band structure; strain effect
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1447458
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