First-principles calculations of crystal structure of AgxZn 1-xO alloys

In this paper we have studied AgxZn1-xO alloys by the method of the density functional theory with the generalized gradient approximation and the projector augmented wave pseudopotentials. In order to calculate the crystal structure of the AgxZn1-xO alloys with wurtzite structure, we adopt a 32-atom AgnZn16-nO16 supercell which allows the simulation of the silver composition x=0.0, 0.0625, 0.125, 0.25, 0.375, 0.50, 0.625, 0.75, 0.875, and 1.0. The calculated results show that the formation energies and the calculated lattice constants of AgxZn1-xO increases by the x increasing. As a result, the doping of Ag becomes more difficult with the increment of Ag concentration. Furthermore,the solid solubility of Ag in wurtzite ZnO is small. © 2009 Copyright SPIE - The International Society for Optical Engineering.