3 years ago

Unexpected Ge–Ge Contacts in the Two-Dimensional Ge4Se3Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function

Unexpected Ge–Ge Contacts in the Two-Dimensional Ge4Se3Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function
Merlin Müller, Matthias Wuttig, Richard Dronskowski, Min Zhu, Philipp M. Konze, Antonio M. Mio, Oana Cojocaru-Mirédin, Simon Steinberg, Michael Küpers, Stefan Maintz, Joachim Mayer, Martina Luysberg
A hexagonal phase in the ternary Ge–Se–Te system with an approximate composition of GeSe0.75Te0.25 has been known since the 1960s but its structure has remained unknown. We have succeeded in growing single crystals by chemical transport as a prerequisite to solve and refine the Ge4Se3Te structure. It consists of layers that are held together by van der Waals type weak chalcogenide–chalcogenide interactions but also display unexpected Ge–Ge contacts, as confirmed by electron microscopy analysis. The nature of the electronic structure of Ge4Se3Te was characterized by chemical bonding analysis, in particular by the newly introduced density of energy (DOE) function. The Ge–Ge bonding interactions serve to hold electrons that would otherwise go into antibonding Ge–Te contacts. Ge–Ge contacts and the DOE: Ge4Se3Te, a layered structure with van der Waals interactions and unexpected Ge–Ge contacts, was crystallized, structurally characterized, and analyzed by electron microscopy. The nature of its electronic structure was characterized by chemical bonding analysis and the newly introduced density of energy (DOE) function.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201612121

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