Effects of Cu contents on defects formation in molecular dynamics simulations of ZnO:Cu films deposition

Y Gao and GJ Li and L Chang and S Liu and SY Liu and Q Wang, APPLIED SURFACE SCIENCE, 465, 67-72 (2019).

DOI: 10.1016/j.apsusc.2018.09.120

The development of p-type ZnO film is related to the acceptor doping and defects, which are difficult to assess. Copper doped ZnO (ZnO:Cu) film with varying Cu content on a ZnO(001) substrate were simulated using molecular dynamics simulations. The COMB3 potential was used to describe the interaction between the depositing and substrate atoms. The growth of the ZnO:Cu films on the ZnO(001) substrate was a 3D island mode. Numerous oxygen vacancies (V-O), zinc vacancies (V-Zn) and dislocations existed in the deposition layers. Cu-Zn alloy clusters combined easily with Cu and Zn atoms, increasing the mass of the deposit. This resulted in the content of acceptor defect V-Zn in ZnO layers increasing with the increase of Cu atoms. This could explain the p-type characteristics of ZnO:Cu film.

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