The influences of boron doping in various defect sites on the thermo-mechanical properties of armchair graphene nanoribb
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
The influences of boron doping in various defect sites on the thermo-mechanical properties of armchair graphene nanoribbons Ahmet Emin Senturk 1 , Ahmet Sinan Oktem 2 , and Alp Er S. Konukman 2,a 1 2
Department of Industrial Engineering, Maltepe University, 34857 Maltepe, Istanbul, Turkey Department of Mechanical Engineering, Gebze Technical University, 41400 Gebze, Kocaeli, Turkey Received 10 January 2020 / Received in final form 4 May 2020 Published online 1 July 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. In this study, the influences of boron (B) atom doping for various sites of Stone-Wales (SW) defects on the thermal conductivity (TC) and mechanical properties of armchair graphene nanoribbon (AGNR) are systematically examined at room temperature using molecular dynamics (MD) simulations. Firstly, the effects of SW defect and B doping with different concentrations on the TC and mechanical properties are investigated randomly. Additionally, it is observed that as SW defect and B doping exist together in AGNR, the effect of B doping on the TC and mechanical properties is far less than others. Secondly, the influences of four different B doping sites, which are located at the edge and center sites of SW defect, on the TC and mechanical properties of AGNR are examined. MD simulation results show that B doping in the central sites of SW defect indicates higher mechanical properties and TC than those in the edge sites of SW defect. In addition, B doping in the central sites of SW defect further improved the TC and mechanical properties of AGNR compared to random SW defect with B doping. On the other hand, B doping in the edge sites of defective AGNR indicates lower TC and mechanical properties than those in random B doping in defective AGNR. The results of this study may be considered helpful for future works of thermal and mechanical management of AGNRs based nanodevices and to develop thermoelectric applications of AGNRs.
1 Introduction Numerous investigations of two-dimensional (2D) nanoscale materials with honeycomb atomic lattice such as graphene have drawn significant attention due to its wide variety of novel properties. Graphene, hexagonally packed carbon (C) atom sheet, exhibits extraordinary high electronic and crystalline properties [1–3], unique thermal [4] and mechanical [5] properties. The reported experimental works [4,5] indicate the ultimate tensile strength (UTS), Young’s modulus (YM) and thermal conductivity (TC) of pristine graphene are 130 ± 10 GPa, 1 ± 0.1 TPa and around 4000 W/mK, respectively. On the other hand, due to several manufacturing difficulties, it is difficult to attain these values. It should be noted that the most effective way to alter the nanomaterials’ chemical, physical and mechanical properties is chemical doping. Due to the comparable in size of C, boron (B) and nitrogen (N) atoms, and strong valence bonds of B and N atoms with C atoms, N and B a
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