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Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study

机译:碳和硅掺杂苯纳米钽的热传输表征:平衡分子动力学研究

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Equilibrium molecular dynamics simulation has been carried out for the thermal transport characterization of nanometer sized carbon and silicon doped stanene nanoribbon (STNR). The thermal conduction properties of doped stanene nanostructures are yet to be explored and hence in this study, we have investigated the impact of carbon and silicon doping concentrations as well as doping patterns namely single doping, double doping and edge doping on the thermal conductivity of nanometer sized zigzag STNR. The room temperature thermal conductivities of 15 nm x 4 nm doped zigzag STNR at 2% carbon and silicon doping concentration are computed to be 9.31 +/- 0.33 W m(-1) K-1 and 7.57 +/- 0.48 W m(-1) K-1, respectively whereas the thermal conductivity for the pristine STNR of the same dimension is calculated as 1.204 +/- 0.21 W m(-1) K-1. We find that the thermal conductivity of both carbon and silicon doped STNR increases with the increasing doping concentration for both carbon and silicon doping. The magnitude of increase in STNR thermal conductivity due to carbon doping has been found to be greater than that of silicon doping. Different doping patterns manifest different degrees of change in doped STNR thermal conductivity. Double doping pattern for both carbon and silicon doping induces the largest extent of enhancement in doped STNR thermal conductivity followed by single doping pattern and edge doping pattern respectively. The temperature and width dependence of doped STNR thermal conductivity has also been studied. For a particular doping concentration, the thermal conductivity of both carbon and silicon doped STNR shows a monotonic decaying trend at elevated temperatures while an opposite pattern is observed for width variation i.e. thermal conductivity increases with the increase in ribbon width. Such comprehensive study on doped stanene would encourage further investigation on the proper optimization of thermal transport characteristics of stanene nanostructures and provide deep insight in realizing the potential application of doped STNR in thermoelectric as well as thermal management of stanene based nanoelectronic devices.
机译:已经对纳米尺寸碳和硅掺杂锭氧烯纳米(STNR)的热传输表征进行了平衡分子动力学模拟。掺杂锭氧烯纳米结构的热传导性能尚未探索,因此在本研究中,我们研究了碳和硅掺杂浓度以及掺杂图案的影响即单掺杂,双掺杂和边缘掺杂纳米的导热率大小的zigzag stnr。 15室温下的热导率纳米×4纳米掺杂锯齿STNR在2%的碳和硅的掺杂浓度被计算为9.31 +/- 0.33脉冲W M(-1)K-1和7.57 +/- 0.48脉冲W M( - 1)K-1分别,同一尺寸的原始STNR的导热率计算为1.204 +/- 0.21WM(-1)K-1。我们发现碳和硅掺杂STNR的导热率随着碳和硅掺杂的掺杂浓度的增加而增加。已经发现由于碳掺杂引起的STNR导热系数的增加大于硅掺杂的大小。不同的掺杂图案表现出掺杂STNR导热率的不同程度的变化。碳和硅掺杂的双掺杂图案在掺杂的STNR导热率下引起最大程度的增强程度,然后分别进行单掺杂图案和边缘掺杂图案。还研究了掺杂STNR导热率的温度和宽度依赖性。对于特定的掺杂浓度,碳和硅掺杂STNR的导热率在升高的温度下表示单调衰减趋势,同时观察到宽度变化的相反图案,即导热率随着带宽的增加而增加。对掺杂苯二烯的这种综合研究会促进进一步调查苯烯烃纳米结构的热传输特性的正确优化,并深入了解实现掺杂STNR在热电中的潜在应用以及基于苯二烯的纳米电子器件的热管理。

著录项

  • 来源
    《RSC Advances》 |2018年第55期|共10页
  • 作者单位

    Bangladesh Univ Engn &

    Technol Dept Elect &

    Elect Engn Dhaka 1205 Bangladesh;

    Bangladesh Univ Engn &

    Technol Dept Elect &

    Elect Engn Dhaka 1205 Bangladesh;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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