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Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties

机译：Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties

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摘要

Quantum chemical bonding descriptors have recently been utilized to designmaterials with tailored properties. Their usage to facilitate a quantitativedescription of bonding in chalcogenides as well as the transition between differentbonding mechanisms is reviewed. More importantly, these descriptorscan also be employed as property predictors for several important materialcharacteristics, including optical and transport properties. Hence, thesequantum chemical bonding descriptors can be utilized to tailor material propertiesof chalcogenides relevant for thermoelectrics, photovoltaics, and phasechangememories. Relating material properties to bonding mechanisms alsoshows that there is a class of materials, which are characterized by unconventionalproperties such as a pronounced anharmonicity, a large chemical bondpolarizability, and strong optical absorption. This unusual property portfoliois attributed to a novel bonding mechanism, fundamentally different fromionic, metallic, and covalent bonding, which is called “metavalent.” In theconcluding section, a number of promising research directions are sketched,which explore the nature of the property changes upon changing bondingmechanism and extend the concept of quantum chemical property predictorsto more complex compounds.

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