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    Twisted helical armchair graphene nanoribbons: mechanical and electronic properties
    (Springer Science and Business Media Deutschland GmbH, 2021-05-08T00:00:00) Thakur, Rajesh; Ahluwalia, P.K.; Kumar, Ashok; Sharma, Munish; Sharma, Raman
    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 N= 6 , 7 , and 8 get arranged as (i) monotonously increasing for q= 0 , 2 and (ii) decreasing for q= 1 ; here, q= mod(N, 3) in effective strain space (?2?2). 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 N= 7 F-AGNRs drops from Eg? 0.95 eV to Eg? 0.05 eV at extreme torsional strain forming Dirac cone at � K allows dissipationless transport to charge carriers of high kinetic energy at low bias. Graphic abstract: [Figure not available: see fulltext.] � 2021, The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature.
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    Stability and carrier transport properties of phosphorene-based polymorphic nanoribbons
    (Institute of Physics Publishing, 2018) Kaur, Sumandeep; Kumar, Ashok; Srivastava, Sunita; Pandey, Ravindra; Tankeshwar, K.
    Few-layer black phosphorene has recently attracted significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective mass approximation, together with density functional theory, to investigate their structural, mechanical and electronic properties. The results show that the stability of a PNR strongly depends on the direction along which it can be cut from its 2D counterpart. PNRs also exhibit a wide range of line stiffnesses ranging from 6 ?1010 eV m-1 to 18 ?1011 eV m-1, which has little dependence on the edge passivation. Likewise, the calculated electronic properties of PNRs show them to be either a narrow-gap semiconductor (E g < 1 eV) or a wide-gap semiconductor (E g > 1 eV). The carrier mobility of PNRs is found to be comparable to that of black phosphorene. Some of the PNRs show an n-type (p-type) semiconducting character owing to their higher electron (hole) mobility. Passivation of the edges leads to n-type ? p-type transition in many of the PNRs considered. The predicted novel characteristics of PNRs, with a wide range of mechanical and electronic properties, make them potentially suitable for use in nanoscale devices. ? 2018 IOP Publishing Ltd.