Department of Chemistry, University College London , London WC1E 6BT, United Kingdom.
Nano Lett. 2014 Aug 13;14(8):4607-14. doi: 10.1021/nl501658d. Epub 2014 Jul 16.
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.
采用密度泛函理论研究了钝化磷烯纳米带，扶手椅（a-PNR）、对角（d-PNR）和锯齿（z-PNR）。z-PNR 表现出最大的量子尺寸效应，当宽度从 26 Å 减小到 6 Å 时，带隙从 1.4 eV 调谐到 2.6 eV。应变有效地调节载流子输运，导致 a-PNR 在+8%应变时电子有效质量突然增加，或 z-PNR 在+3%应变时空穴有效质量突然增加，在每种情况下，(mh*/me*)比相差一个数量级。d-PNR 的应变导致直接到间接带隙跃迁，分别在-7%或+5%应变时发生，从而在其中创建具有谷电子学和/或光催化应用潜力的简并能谷。
