This title appears in the Scientific Report :
2017
Please use the identifier:
http://dx.doi.org/10.1002/anie.201612121 in citations.
Unexpected Ge-Ge Contacts in the Two-Dimensional Ge 4 Se 3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function
Unexpected Ge-Ge Contacts in the Two-Dimensional Ge 4 Se 3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function
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. I...
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Personal Name(s): | Küpers, Michael |
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Konze, Philipp M. / Maintz, Stefan / Steinberg, Simon / Mio, Antonio M. / Cojocaru-Mirédin, Oana / Zhu, Min / Müller, Merlin / Luysberg, Martina / Mayer, Joachim / Wuttig, Matthias / Dronskowski, Richard (Corresponding author) | |
Contributing Institute: |
JARA - HPC; JARA-HPC Physik Nanoskaliger Systeme; ER-C-1 |
Published in: | Angewandte Chemie / International edition, 56 (2017) 34, S. 10204 - 10208 |
Imprint: |
Weinheim
Wiley-VCH
2017
|
PubMed ID: |
28194844 |
DOI: |
10.1002/anie.201612121 |
Document Type: |
Journal Article |
Research Program: |
Quantum chemistry of chalcogenide nanocrystals for phase-change memories and other applications Controlling Configuration-Based Phenomena |
Publikationsportal JuSER |
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. |