文献类型：期刊文献

英文题名：First-principles calculation of ZnS monolayer on Cu(111) surface

作者：Yu, Wen[1];Wang, Xiao[2];Li, Chuanguo[1];Xiao, Lixia[1]

机构：[1]Wenhua Coll, Wuhan 430074, Peoples R China;[2]East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China

年份：2016

卷号：89

期号：12

外文期刊名：EUROPEAN PHYSICAL JOURNAL B

收录：;EI(收录号：20165103143483);WOS:【SCI-EXPANDED(收录号:WOS:000400051000001)】；

基金：The authors have declared that no competing interests exist. This work is supported by Science and Technology Research Project of Education Department of Hubei Province (No. B2015186), Natural Science Foundation of Hubei Province (No. 2015CKC898) and Scientific and Technological Innovation Team of Hubei Province (No. T201531).

语种：英文

外文关键词：Copper compounds - II-VI semiconductors - Van der Waals forces - Calculations - Atoms - Monolayers

摘要：First-principles calculation is carried out on the interface of the ZnS(001) monolayer and Cu(111) surface. It is found that the ZnS monolayer significantly reconstructs after geometry optimization. The out-of-plane S atom has a positive displacement in the z direction while other atoms (Zn and S) have small displacements on the ZnS monolayer. The interface stacking sequence has an influence on the flatness of the ZnS monolayer and the binding energy of the interface. There are two approaches for the ZnS monolayer to reach the lowest energy state which take place on the two kinds of S atoms in the ZnS monolayer and result in the bulging feature. The van der Waals (vdW) interaction exists between ZnS monolayer and Cu surface.