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Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study

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Abstract

In this paper, by the means of molecular dynamics simulations, the mechanical properties of defective hybrid C3N-BC3 in both armchair and zigzag arrangements have been studied. For the purpose of using this hybrid in nanotransistors and nonodiodes due to its special electrical properties, the mechanical properties of this nanosheet have been studied under various conditions. First, the failure stress, failure strain, and Young’s modulus of defect-free hybrid C3N-BC3 have been investigated. The findings denoted that the hybrid C3N-BC3 has moderate mechanical properties compared to pure C3N and pure BC3 in both armchair and zigzag structures. Then, the effect of circular and square defects has been investigated and it showed that sheets with circular defects have slightly better mechanical properties. Then, the effect of size, density, and positions of circular defects in both armchair and zigzag configurations have been analyzed and discussed. The findings showed that defects have a weakening impact on mechanical properties including failure stress and strain and Young’s modulus. However, the effect of these flaws on Young’s modulus is less than their effect on failure stress and strain. For instance, by increasing the density of circular holes in the C3N part of the hybrid in the armchair arrangement, the failure stress decreased nearly to about 50% whereas Young’s modulus diminished 15%.

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Authors and Affiliations

  1. Metallurgy and Materials Engineering, School of Metallurgy and Materials Engineering, Iran University of Science and Technology, POB 16765163, Tehran, Iran

    Arian Mayelifartash

  2. Nano Technology, School of Advanced Technologies, Iran University of Science and Technology, Tehran, Iran

    Mohammad Ali Abdol

  3. School of Advanced Technologies, Iran University of Science and Technology, Tehran, Iran

    Sadegh Sadeghzadeh

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  1. Arian Mayelifartash
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  2. Mohammad Ali Abdol
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  3. Sadegh Sadeghzadeh
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Correspondence to Sadegh Sadeghzadeh.

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Mayelifartash, A., Abdol, M.A. & Sadeghzadeh, S. Mechanical properties of intrinsic and defective hybrid polyaniline (C3N)-BC3 nanosheets in the armchair and zigzag configurations: a molecular dynamics study. Appl. Phys. A 126, 905 (2020). https://doi.org/10.1007/s00339-020-04088-y

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