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

0570788 - ÚFCH JH 2024 RIV DE eng J - Článek v odborném periodiku
Wuttig, M. - Schön, C. F. - Lötfering, J. - Golub, Pavlo - Gatti, C. - Raty, J. Y.
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties.
Advanced Materials. Roč. 35, č. 20 (2023), č. článku 2208485. ISSN 0935-9648. E-ISSN 1521-4095
Institucionální podpora: RVO:61388955
Klíčová slova: material design * material maps * metavalent bonding * property predictors * quantum chemical bonding descriptors
Obor OECD: Physical chemistry
Impakt faktor: 29.4, rok: 2022
Způsob publikování: Open access

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.
Trvalý link: https://hdl.handle.net/11104/0342127