非谐层间键合导致铋氧硫族化合物固有的低热导率
Anharmonic inter-layer bonding leads to intrinsically low thermal conductivity of bismuth oxychalcogenides
摘要：
固体中声子的非谐性归根结底是由化学键引起的。然而，声子非谐性和化学键之间的直接联系很难在实验上或理论上，主要是由于其复杂的晶格结构。在这里，我们发现，在基于密度泛函理论的计算的帮助下，静电层间耦合在Bi $_2$ O $_2$ X（X = S，Se，Te）导致固有的低晶格热导率。我们解释了我们的发现由Bi和硫族元素原子之间的强非谐化学键。我们的研究结果揭示了层间化学键和声子非谐性之间的联系，这可以在广泛的层状材料中进行探索。
英文摘要：
The anharmonicity of phonons in solid is ultimately rooted in the chemical bonding. However, the direct connection between phonon anharmoncity and chemical bonding is difficult to make experimentally or theoretically, due mainly to their complicated lattice structures. Here, with the help of density functional theory based calculations, we discovery that electrostatic inter-layer coupling in Bi$_2$O$_2$X (X=S,Se,Te) leads to intrinsically low lattice thermal conductivity. We explain our discovery by the strong anharmonic chemical bonding between Bi and chalcogen atoms. Our results shed light on the connection between inter-layer chemical bonding and phonon anharmonicity, which could be explored in a wide range of layered materials.
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