First-principles calculation of ZnS monolayer on Cu(111) surface

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• 作者：Wen Yu ; Xiao Wang ; Chuanguo Li ; Lixia Xiao
• 关键词：Solid State and Materials
• 刊名：The European Physical Journal B
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：89
• 期：12
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Condensed Matter Physics; Physics, general; Complex Systems; Fluid- and Aerodynamics; Solid State Physics;
• 出版者：Springer Berlin Heidelberg
• ISSN：1434-6036
• 卷排序：89

文摘

First-principles calculation is carried out on the interface of the ZnS(001) monolayerand Cu(111) surface. It is found that the ZnS monolayer significantly reconstructs aftergeometry optimization. The out-of-plane S atom has a positive displacement in thez directionwhile other atoms (Zn and S) have small displacements on the ZnS monolayer. The interfacestacking sequence has an influence on the flatness of the ZnS monolayer and the bindingenergy of the interface. There are two approaches for the ZnS monolayer to reach thelowest energy state which take place on the two kinds of S atoms in the ZnS monolayer andresult in the bulging feature. The van der Waals (vdW) interaction exists between ZnSmonolayer and Cu surface.