We explore the phonon transport properties of defect-laden bilayer PtSTe using equilibrium molecular dynamics simulations based on a neural-network force field. Defects prove very efficient at depressing the thermal conductivity of the structure, and flower defects have a particularly powerful effect, comparable to that of double vacancies. Furthermore, the conductivity of the structure with flower defects exhibits an unusual temperature dependence due to structural instability at high temperatures. We look into the distortion to normal modes around the defect by means of the projected phonon density of states and find diverse phenomena including localized modes and blue shifts.

中文翻译：

---

使用神经网络力场研究充满缺陷的双层 Janus PtSTe 中的声子传输


我们使用基于神经网络力场的平衡分子动力学模拟来探索充满缺陷的双层 PtSTe 的声子输运特性。事实证明，缺陷在降低结构热导率方面非常有效，并且花状缺陷具有特别强大的效果，可与双空位相媲美。此外，由于高温下的结构不稳定，具有花缺陷的结构的电导率表现出不寻常的温度依赖性。我们通过投影声子态密度来研究缺陷周围正常模式的畸变，并发现包括局域模式和蓝移在内的多种现象。