Interfacial potential approach for Ag/ZnO (0001) interfaces

doi:10.1088/1674-1056/23/12/126801

Abstract Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen–Möbius inversion method. We focus on the interface structure of the metal (111)/ZnO (0001) in this work. The interfacial potentials of Ag–Zn and Ag–O are obtained. These potentials can be used to solve some problems about Ag/ZnO interfacial structure. Three metastable interfacial structures are investigated in order to check these potentials. Using the interfacial potentials we study the procedure of interface fracture in the Ag/ZnO (0001) interface and discuss the change of the energy, stress, and atomic structures in tensile process. The result indicates that the exact misfit dislocation reduces the total energy and softens the fracture process. Meanwhile, the formation and mobility of the vacancy near the interface are observed.

Keywords: zinc oxide interfacial potential inversion method misfit dislocation

Received: 04 May 2014
Revised: 16 July 2014
Accepted manuscript online:

PACS:	68.35.-p	(Solid surfaces and solid-solid interfaces: structure and energetics)
	68.55.-a	(Thin film structure and morphology)
	68.35.Ct	(Interface structure and roughness)
	68.35.Ja	(Surface and interface dynamics and vibrations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

Corresponding Authors: Song Hong-Quan
E-mail: shq.zknu@foxmail.com

Cite this article:

Song Hong-Quan (宋宏权), Shen Jiang (申江), Qian Ping (钱萍), Chen Nan-Xian (陈难先) Interfacial potential approach for Ag/ZnO (0001) interfaces 2014 Chin. Phys. B 23 126801


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