Diffusion Mechanisms of Ag atom in ZnO crystal: A First Principles Study

Abstract

Zinc oxide (ZnO) is currently under intensive investigation, as a result of its various applications in micro, nano and optoelectronics. However, a stable and reproducible p-type doping of ZnO is still a main challenging issue. Group IB elements such as Au, Cu and Ag, are promising candidates for p-type doping. Particularly, Ag atoms has been shown to be able to easily diffuse through the crystal structure of ZnO and lead to the p-type doping of the host crystal. However, the current understanding of Ag defects and their mobility in the ZnO crystal is still not fully explored. In this work, we report the results of our first-principles calculations based on density functional theory for Ag defects, particularly the interstitial and substitutional defects in ZnO crystal. Defect formation energies are calculated in different charged states as a function of Fermi energy in order to clarify the p-type behaviour of Ag-doped ZnO. We also investigate the diffusion behaviour and migration paths of Ag in ZnO crystal in the framework of density functional theory applying climbing image (CI) nudged elastic band method (NEB).