material design; material maps; metavalent bonding; property predictors; quantum chemical bonding descriptors; Mechanical Engineering; Mechanics of Materials; General Materials Science
Abstract :
[en] Quantum chemical bonding descriptors have recently been utilized to design materials with tailored properties. We will review their usage to facilitate a quantitative description of bonding in chalcogenides as well as the transition between different bonding mechanisms. More importantly, these descriptors will 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 has been called "metavalent". In the concluding chapter, 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.
Disciplines :
Physics
Author, co-author :
Wuttig, Matthias; I. Institute of Physics, Physics of Novel Materials, RWTH Aachen University, 52056, Aachen, Germany ; Jülich-Aachen Research Alliance (JARA FIT and JARA HPC), RWTH Aachen University, 52056, Aachen, Germany ; PGI 10 (Green IT), Forschungszentrum Jülich GmbH, 52428, Jülich, Germany
Schön, Carl-Friedrich; I. Institute of Physics, Physics of Novel Materials, RWTH Aachen University, 52056, Aachen, Germany
Lötfering, Jakob; I. Institute of Physics, Physics of Novel Materials, RWTH Aachen University, 52056, Aachen, Germany
Golub, Pavlo; J. Heyrovský Institute of Physical Chemistry, Department of Theoretical Chemistry, Dolejškova 2155/3, Prague 8, 182 23, Czech Republic
Gatti, Carlo; CNR-SCITEC, Istituto di Scienze e Tecnologie Chimiche "Giulio Natta", sezione di via Golgi, via Golgi 19, Milano, 20133, Italy
Raty, Jean-Yves ; Université de Liège - ULiège > Département de chimie (sciences)
Language :
English
Title :
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties.
Publication date :
18 May 2023
Journal title :
Advanced Materials
ISSN :
0935-9648
eISSN :
1521-4095
Publisher :
Wiley, Germany
Volume :
35
Issue :
20
Pages :
2208485
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
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