Mechanical properties of intrinsic and defective hybrid polyaniline (C 3 N)-BC 3 nanosheets in the armchair and zigzag c
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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 Arian Mayelifartash1 · Mohammad Ali Abdol2 · Sadegh Sadeghzadeh3 Received: 30 July 2020 / Accepted: 17 October 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this paper, by the means of molecular dynamics simulations, the mechanical properties of defective hybrid C 3N-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 C 3N-BC3 have been investigated. The findings denoted that the hybrid C 3N-BC3 has moderate mechanical properties compared to pure C 3N and pure B C3 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 C 3N part of the hybrid in the armchair arrangement, the failure stress decreased nearly to about 50% whereas Young’s modulus diminished 15%. Keywords Hybrid C3N-BC3 · Molecular dynamics · MD · Mechanical properties · Defects · Nanotransistors · Nanodiodes
1 Introduction Carbon-based nanomaterials (CBNs), due to their special physical and chemical properties such as their thermal and electrical conductivity, high mechanical strength, and optical properties, have become one of the most promising materials [1]. Nano-sensors [2, 3], nano-actuators [4], drug delivery [5], and gigahertz oscillators [6] are some applications of CBNs.
* Sadegh Sadeghzadeh [email protected] 1
Metallurgy and Materials Engineering, School of Metallurgy and Materials Engineering, Iran University of Science and Technology, POB 16765163, Tehran, Iran
2
Nano Technology, School of Advanced Technologies, Iran University of Science and Technology, Tehran, Iran
3
School of Advanced Technologies, Iran University of Science and Technology, Tehran, Iran
Graphene [7] is a two-dimensional (2D) material with hexagonal units of sp2 bonded atoms (Fig. 1a). It is one of the most advantageous carbon-based materials with diverse applications in thermal interface materials [8], biomedicine [9], electronics [10], and so on. Additionally, graphene depicts very exceptional mechanical properties [11]. Graphene layers with nanopores can b
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