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Vibrational properties and stabilization mechanism of the amorphous phase of doped GeTe

机译：掺杂GeTe非晶相的振动特性及稳定机理

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Doping chalcogenide phase change materials was shown to improve the stability of the amorphous phase at high temperature and to strongly increase the crystallization temperature. In this work, we use ab initio molecular dynamics together with Fourier transform infrared spectroscopy to address the stabilization of GeTe doped with nitrogen and carbon in the amorphous phase. The comparison between the simulation and experimental results allows in-depth understanding of the mechanisms. The inclusion of C and N leads to an increase in high frequency vibrational modes and to a lowering of the boson peak intensity. The reduction of the density of floppy vibrational modes and the computed increase of the mechanical rigidity are responsible for the higher activation energy for crystallization. The mechanism described here could apply more generally to stabilize other Ge-Sb-Te phase change materials and ionocovalent glasses at high temperature.
机译：掺杂硫族化物相变材料已显示出可改善高温下非晶相的稳定性并显着提高结晶温度。在这项工作中，我们使用从头算分子动力学和傅立叶变换红外光谱技术来解决非晶态中掺有氮和碳的GeTe的稳定化问题。仿真和实验结果之间的比较允许深入了解机理。包含C和N导致高频振动模式的增加和玻色子峰强度的降低。软盘振动模式密度的降低和机械刚度的计算增加是导致结晶活化能更高的原因。此处描述的机制可以更普遍地应用于在高温下稳定其他Ge-Sb-Te相变材料和离子共价玻璃。

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