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Twisted helical armchair graphene nanoribbons: mechanical and electronic properties

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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.

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Article Open access 09 February 2016

Md. Sajibul Alam Bhuyan, Md. Nizam Uddin, … Sayed Shafayat Hossain

Data Availability Statement

My manuscript has data included as electronic supplementary material.

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Acknowledgements

High-performance computing facility of Centre for Development of Advanced Computing (C-DAC), Pune, and CVRAMAN, high-performance computing cluster, at Himachal Pradesh University, Shimla has been used in obtaining the results presented in this paper. Authors acknowledge the SIESTA team for providing code under a free license.

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Authors and Affiliations

  1. Department of Physics, Himachal Pradesh University, Summer Hill, Shimla, Himachal Pradesh, 171005, India

    Rajesh Thakur, P. K. Ahluwalia & Raman Sharma

  2. Department of Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, Punjab, 151001, India

    Ashok Kumar

  3. Department of Physics, School of Basic and Applied Sciences, Maharaja Agrasen University, Atal Shiksha Kunj, Barotiwala, Solan, Himachal Pradesh, 174103, India

    Munish Sharma

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  1. Rajesh Thakur
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Correspondence to Rajesh Thakur.

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Thakur, R., Ahluwalia, P.K., Kumar, A. et al. Twisted helical armchair graphene nanoribbons: mechanical and electronic properties. Eur. Phys. J. B 94, 99 (2021). https://doi.org/10.1140/epjb/s10051-021-00102-1

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