论文标题
INXGA1-XN的热导率的大小和化学计量依赖性：一项分子动力学研究
Size and Stoichiometric Dependence of Thermal Conductivities of InxGa1-xN: A Molecular Dynamics Study
论文作者
论文摘要
使用平衡分子动力学（MD）方法研究了Wurtzite INXGA1-XN的热导电k。 INXGA1-XN的k从Inn（k_inn = 141 w/mk）或gan（k_gan = 500 w/mk）迅速下降至inxga1-Xn，并达到最低（k_min = 19 w/mk）x时x在300 k的0.5左右。平均值（MFP）的趋势（MFP）与insxga1-k的平均趋势（MFP）相同。在我们的模拟中推断出来，并建立了X和MFP之间的抛物线关系。我们发现，INXGA1-XN的k随温度升高而降低。还可以通过投影来自MD轨迹的声子的动量 - 能量关系来检查INXGA1-XN的K的演变。 INXGA1-XN的状态状态的声子分散和声子密度反映了合金系统的色散曲线稍微更扁平。尽管K比实验值高估了，但我们在300 K处计算的K与通过求解Boltzmann传输方程获得的结果非常吻合，并且与实验数据具有相同的化学计量趋势。我们的研究提供了对厚度，温度和化学计量含量对INXGA1-XN热传输的影响的连贯分析，这有助于基于INXGA1-XN的设备的热管理。
The thermal conductivities k of wurtzite InxGa1-xN are investigated using equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines from InN (k_InN = 141 W/mK) or GaN (k_GaN = 500 W/mK) to InxGa1-xN, and reaches a minimum (k_min = 19 W/mK) when x is around 0.5 at 300 K. The mean free path (MFP) of InxGa1-xN, ranging from 2 to 5 nm and following the same trend with the k, is extrapolated in our simulation and a parabolic relationship between x and MFP is established. We find that the k of InxGa1-xN decreases with increasing temperatures. The evolution of k of InxGa1-xN is also examined by projecting the momentum-energy relationship of phonons from MD trajectories. The phonon dispersion and phonon density of states for InxGa1-xN reflect a slightly more flattened dispersive phononic curve of the alloying system. Despite an overestimated k than experimental values, our calculated k at 300 K agrees well with the results obtained by solving Boltzmann transport equation and also has the same stoichiometric trend with the experimental data. Our study provides the coherent analysis of the effect of thickness, temperature and stoichiometric content on the thermal transport of InxGa1-xN which is helpful for the thermal management of InxGa1-xN based devices.
