Department of Chemistry, University of California Davis, One Shields Avenue, avis, California 95616, USA.
Nano Lett. 2010 Mar 10;10(3):847-51. doi: 10.1021/nl903268y.
We compute the lattice thermal conductivity (kappa) of silicon nanowires as a function of temperature by molecular dynamics simulations. In wires with amorphous surfaces kappa may reach values close to that of amorphous silicon and is nearly constant between 200 and 600 K; this behavior is determined by the presence of a majority of nonpropagating vibrational modes. We develop a parameter-free model that accounts for the temperature dependence observed in our simulations and provides a qualitative explanation of recent experiments.
我们通过分子动力学模拟计算了硅纳米线的晶格热导率(kappa)随温度的变化。在具有非晶表面的线中,kappa 可能达到接近非晶硅的值,并且在 200 到 600 K 之间几乎保持不变;这种行为是由大多数非传播振动模式的存在决定的。我们开发了一个无参数模型,该模型解释了我们模拟中观察到的温度依赖性,并对最近的实验提供了定性解释。