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Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons

机译：比较分散的Stone-Thrower-Wales缺陷和双空位对石墨烯纳米带导热系数的影响

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摘要

Classical molecular dynamics with the AIREBO potential is used to investigate and compare the thermal conductivity of both zigzag and armchair graphene nanoribbons possessing various densities of Stone-Thrower-Wales (STW) and double vacancy defects, within a temperature range of 100-600K. Our results indicate that the presence of both kinds of defects can decrease the thermal conductivity by more than 80% as defect densities are increased to 10% coverage, with the decrease at high defect densities being significantly higher in zigzag compared with armchair nanoribbons. Variations of thermal conductivity in armchair nanoribbons were similar for both kinds of defects, whereas double vacancies in the zigzag nanoribbons led to more significant decreases in thermal conductivity than STW defects. The same trends are observed across the entire temperature range tested.
机译：具有AIREBO势的经典分子动力学用于研究和比较在100-600K的温度范围内具有各种密度的Stone-Thrower-Wales（STW）和双空位缺陷的锯齿形和扶手椅形石墨烯纳米带的热导率。我们的结果表明，当缺陷密度增加到10％的覆盖率时，两种缺陷的存在都会使导热系数降低80％以上，与扶手椅纳米带相比，之字形中高缺陷密度的降低显着更高。两种缺陷的扶手椅纳米带导热系数的变化都相似，而之字形纳米带的双重空位导致导热系数的下降比STW缺陷更大。在整个测试温度范围内观察到相同的趋势。

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