Abstract

The Hydrogen and Fluorine planar armchairs graphene nanoribbons (H & F AGNRs), subjected to twist deformation within fixed periodic boundary conditions. H-AGNRs is highly elastic in nature, though passivation with Fluorine does induce the plasticity when twisted beyond threshold torsional strain. This plasticity attributes to the wider bond length distribution suggests distortion of benzo-rings. The bandgap response to the effective strain of narrow GNRs \(\varvec{N}=6, 7\), and 8 get arranged as (i) monotonously increasing for \(\varvec{q}=0,2\) and (ii) decreasing for \(\varvec{q}=1\); here, \(\varvec{q}=mod\left( \varvec{N},3 \right) \) in effective strain space \({{({\varvec{\theta }} }}^{\varvec{2}}\varvec{\varSigma }^{\varvec{2}}\varvec{)}\). The effective strain space is found to be more appropriate for gauging the response of torsional strain. This trend has also been observed for Fluorine passivated AGNRs; however, because of higher sensitive response to torsional strain, the bandgap of \(\varvec{N}=\)7 F-AGNRs drops from \(\varvec{E}_{\varvec{g}}\simeq 0.95\hbox {eV}\) to \( \varvec{E}_{\varvec{g}}\simeq 0.05\hbox {eV}\) at extreme torsional strain forming Dirac cone at \(\pm \varvec{K}\) allows dissipationless transport to charge carriers of high kinetic energy at low bias.

Graphic abstract

中文翻译：

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扭曲的螺旋扶手椅石墨烯纳米带：机械和电子性能

摘要

氢和氟平面扶手椅石墨烯纳米带（H ＆ F AGNRs），在固定的周期性边界条件下发生扭曲变形。H-AGNRs本质上是高弹性的，尽管当扭曲超过阈值扭转应变时，氟的钝化确实会诱导可塑性。这种可塑性归因于较宽的键长分布，表明苯并环的变形。到窄的GNR的有效应变的带隙响应\（\ varvec {N} = 6,7 \） ，和8得到布置为（我），用于单调增加\（\ varvec {Q} = 0,2 \）和（ii）对于\（\ varvec {q} = 1 \）减小；在这里，\（\ varvec {q} = mod \ left（\ varvec {N}，3 \ right）\）在有效应变空间中（（{{（{\ varvec {\ theta}}}} ^ {\ varvec {2}} \ varvec {\ varSigma} ^ {\ varvec {2}} \ varvec {}} \\）。发现有效应变空间更适合于测量扭转应变的响应。对于氟钝化的AGNR，也观察到了这种趋势。但是，由于对扭转应变的敏感度更高，\（\ varvec {N} = \） 7个F-​​AGNR的带隙从\（\ varvec {E} _ {\ varvec {g}} \ simeq 0.95 \ hbox下降{eV} \）到\（\ varvec {E} _ {\ varvec {g}} \ simeq 0.05 \ hbox {eV} \）在\（\ pm \ varvec {K} \）处形成狄拉克锥的极端扭转应变允许无损耗传输，以低偏置为高动能载流子充电。

图形摘要