Interfacial potential approach for Ag/ZnO (0001) interfaces
Interfacial potential approach for Ag/ZnO (0001) interfaces
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DOI：
10.1088/1674-1056/23/12/126801
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发表时间：
2014-10
影响因子：
1.7
通讯作者：
Hongquan Song;Jiang Shen;P. Qian;N. Chen
中科院分区：
文献类型：
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作者：
Hongquan Song;Jiang Shen;P. Qian;N. Chen
提出了一种利用Chen-Mobius反演方法从界面系统的从头算粘附能中提取界面势的系统方法。本文主要研究了金属（111）/ZnO（0001）的界面结构。得到了Ag-Zn和Ag-O的界面电位。这些电势可以用来解决Ag/ZnO界面结构的一些问题。三个亚稳态界面结构进行了研究，以检查这些潜力。利用界面势研究了Ag/ZnO（0001）界面的断裂过程，讨论了拉伸过程中能量、应力和原子结构的变化。结果表明，错配位错的存在降低了断裂总能量，软化了断裂过程。同时，观察到界面附近空位的形成和迁移。
Systematic approaches are presented to extract the interfacial potentials from the ab initio adhesive energy of the interface system by using the Chen—Mobius 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.