Multi-Center Hyperbonding in Phase-Change Materials

A comprehensive understanding of chemical interactions underlying the network structure of chalcogenide materials is a crucial prerequisite for comprehending their microscopic structures, physicochemical properties, and capabilities for current or potential applications. However, for many chalcogenide materials, an inherent difficulty is often present in investigating their chemical properties, due to the involvement of delocalized bonding and non-bonding (lone-pair) electrons, which requires interaction mechanisms beyond that of conventional twocenter, two-electron covalent bonding. Herein, some recent progress in the development of new interatomic interaction models for chalcogenides is reviewed, in particular focusing on the multi-center hyperbonding model, proposed in an effort to resolve this issue. The capability of this model in elucidating a diversity of interesting material properties of phase-change materials (PCMs) is highlighted, including Ge2Sb2Te5 (GST). These include the propensity of high coordination numbers of constituent atoms, linear triatomic bonding geometries with short and long bonds (often ascribed to the effect of a Peierls distortion), abnormally large Born effective charges of crystalline GST, large optical contrast between amorphous and crystalline GST, ultrafast crystallization speed of amorphous GST, and the chemical origin differentiating non-PCM from PCM chalcogenide materials. Other bonding models for these materials are also briefly discussed.

Automated summary

The paragraph discusses the importance of understanding the chemical interactions in chalcogenide materials for comprehending their properties and applications, highlighting the challenges posed by delocalized bonding and non-bonding electrons. It reviews recent progress in developing new interatomic interaction models, focusing on the multi-center hyperbonding model, and emphasizes its capability in elucidating the properties of phase-change materials, such as GST.