Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties
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重新审视硫属化物中化学键的本质来解释和设计其特性
DOI：
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
J. Raty
中科院分区：
文献类型：
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作者：
M. Wuttig;Carl‐Friedrich Schön;Jakob Lötfering;Pavlo Golub;C. Gatti;J. Raty
量子化学键描述符最近已被用于设计具有定制特性的材料。它们的使用，以促进定量描述的硫属化物以及不同的键合机制之间的过渡。更重要的是，这些描述符也可以用作几个重要的材料特性，包括光学和传输特性的属性预测。因此，这些量子化学键合描述符可用于定制与热电、光致发光和相变存储器相关的硫属化物的材料性质。将材料性质与键合机制相关联还表明，存在一类材料，其特征在于非常规性质，例如显著的非谐性、大的化学键极化率和强的光吸收。这种不寻常的属性组合归因于一种新的键合机制，与离子键合，金属键合和共价键合根本不同，称为“间价键”。在结论部分，概述了一些有前途的研究方向，探索性质的变化时，改变键合机制和扩展的概念，量子化学性质预测更复杂的化合物。
Quantum chemical bonding descriptors have recently been utilized to design materials with tailored properties. Their usage to facilitate a quantitative description of bonding in chalcogenides as well as the transition between different bonding mechanisms is reviewed. More importantly, these descriptors can also be employed as property predictors for several important material characteristics, including optical and transport properties. Hence, these quantum chemical bonding descriptors can be utilized to tailor material properties of chalcogenides relevant for thermoelectrics, photovoltaics, and phase‐change memories. Relating material properties to bonding mechanisms also shows that there is a class of materials, which are characterized by unconventional properties such as a pronounced anharmonicity, a large chemical bond polarizability, and strong optical absorption. This unusual property portfolio is attributed to a novel bonding mechanism, fundamentally different from ionic, metallic, and covalent bonding, which is called “metavalent.” In the concluding section, a number of promising research directions are sketched, which explore the nature of the property changes upon changing bonding mechanism and extend the concept of quantum chemical property predictors to more complex compounds.