Pan Lijun, Carrete Jesús, Wang Zhao, Madsen Georg K H
Department of Physics, Guangxi University, Nanning 530004, China.
Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria.
J Phys Chem C Nanomater Interfaces. 2024 Jun 22;128(26):11024-11032. doi: 10.1021/acs.jpcc.4c02454. eCollection 2024 Jul 4.
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.
我们基于神经网络力场，通过平衡分子动力学模拟研究了含有缺陷的双层PtSTe的声子输运性质。事实证明，缺陷在降低结构的热导率方面非常有效，而花状缺陷的影响尤为显著，与双空位的影响相当。此外，由于高温下的结构不稳定性，具有花状缺陷的结构的热导率呈现出异常的温度依赖性。我们借助投影声子态密度研究了缺陷周围正常模式的畸变，发现了包括局域模式和蓝移在内的多种现象。
