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
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DOI：
10.1002/anie.201612121
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发表时间：
2017-08-14
影响因子：
16.6
通讯作者：
Dronskowski, Richard
中科院分区：
文献类型：
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作者：
Kuepers, Michael;Konze, Philipp M.;Dronskowski, Richard
自20世纪60年代以来，在三元Ge-Se-Te系统中的六方相具有GeSe 0.75Te 0.25的近似组成，但其结构仍然未知。我们已经成功地通过化学输运生长单晶，作为解决和细化Ge 4Se 3 Te结构的先决条件。它由通过货车德瓦耳斯型弱硫族化物-硫族化物相互作用结合在一起的层组成，但也显示出意想不到的Ge-Ge接触，如电子显微镜分析所证实的。Ge 4Se 3 Te的电子结构的性质，其特征在于通过化学键分析，特别是通过新引入的能量密度（DOE）功能。Ge-Ge键合相互作用用于保持电子，否则电子将进入反键Ge-Te接触。
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.