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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
Author(s) -
Küpers Michael,
Konze Philipp M.,
Maintz Stefan,
Steinberg Simon,
Mio Antonio M.,
CojocaruMirédin Oana,
Zhu Min,
Müller Merlin,
Luysberg Martina,
Mayer Joachim,
Wuttig Matthias,
Dronskowski Richard
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201612121
Subject(s) - antibonding molecular orbital , chalcogenide , germanium , ternary operation , crystallography , chemical bond , van der waals force , chalcogen , materials science , phase (matter) , tellurium , electronic structure , electron , chemical physics , condensed matter physics , chemistry , computational chemistry , physics , silicon , optoelectronics , atomic orbital , molecule , organic chemistry , quantum mechanics , computer science , metallurgy , programming language
A hexagonal phase in the ternary Ge–Se–Te system with an approximate composition of GeSe 0.75 Te 0.25 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 Ge 4 Se 3 Te 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 Ge 4 Se 3 Te 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.