The influences of boron doping in various defect sites on the thermo-mechanical properties of armchair graphene nanoribbons
Autor: | Alp Er S. Konukman, Ahmet Emin Senturk, Ahmet Sinan Oktem |
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Přispěvatelé: | Maltepe Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi |
Rok vydání: | 2020 |
Předmět: |
Materials science
Condensed matter physics Solid-state physics Graphene Doping Mechanical-properties chemistry.chemical_element Nıtregen-doped graphene Condensed Matter Physics 01 natural sciences 010305 fluids & plasmas Electronic Optical and Magnetic Materials law.invention Thermal conductivity chemistry Phase law Phase (matter) Termal-conductivity 0103 physical sciences Thermoelectric effect Molecular-dynamics 010306 general physics Boron Graphene nanoribbons |
Zdroj: | The European Physical Journal B. 93 |
ISSN: | 1434-6036 1434-6028 |
DOI: | 10.1140/epjb/e2020-10025-6 |
Popis: | 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. |
Databáze: | OpenAIRE |
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