Thermal boundary resistance at Si/Ge interfaces determined by approach-to-equilibrium molecular dynamics simulations
Thermal boundary resistance at Si/Ge interfaces determined by approach-to-equilibrium molecular dynamics simulations
复制标题
通过趋近平衡分子动力学模拟确定的硅/锗界面的热边界电阻
DOI：
10.1103/physrevb.91.195313
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发表时间：
2015-04
影响因子：
3.7
通讯作者：
K. Hahn;Marcello Puligheddu;L. Colombo
中科院分区：
文献类型：
--
作者：
K. Hahn;Marcello Puligheddu;L. Colombo
Si/Ge界面的热边界电阻已被确定使用接近平衡的分子动力学模拟。假设边界热阻存在线性倒数关系，则可以从计算中提取与长度无关的体边界热阻，对于尖锐的Si/Ge界面和从Si到Ge的热传输，其值为3.76\ifmmode\times\else\texttimes\fi {}{10}^{\ensuremath{-}9}$ ${\mathrm{m}}^{2}$ K/W。引入由SiGe合金组成的具有0.5nm的有限厚度的界面，与尖锐的Si/Ge界面相比，体热阻略微降低。边界的进一步生长导致体边界热阻的增加。当热流被反转（Ge到Si）时，发现热边界电阻更高。从不同的热流方向的热边界电阻的差异，整流因子的Si/Ge界面可以确定，并发现显着降低时，通过在边界层中引入SiGe合金缓和尖锐的界面。
The thermal boundary resistance of Si/Ge interfaces has been determined using approach-to-equilibrium molecular dynamics simulations. Assuming a reciprocal linear dependence of the thermal boundary resistance, a length-independent bulk thermal boundary resistance could be extracted from the calculation resulting in a value of $3.76\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}9}$ ${\mathrm{m}}^{2}$ K/W for a sharp Si/Ge interface and thermal transport from Si to Ge. Introducing an interface with finite thickness of 0.5 nm consisting of a SiGe alloy, the bulk thermal resistance slightly decreases compared to the sharp Si/Ge interface. Further growth of the boundary leads to an increase in the bulk thermal boundary resistance. When the heat flow is inverted (Ge to Si), the thermal boundary resistance is found to be higher. From the differences in the thermal boundary resistance for different heat flow direction, a rectification factor of the Si/Ge interface can be determined and is found to significantly decrease when the sharp interface is moderated by introduction of a SiGe alloy in the boundary layer.