Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study

Based on ab initio total energy calculations, the diffusion mechanisms of group-III elements (B, Al, Ga, and In) in ZnO are investigated. The activation energy of vacancy-assisted mechanism consists of formation energy of Zn vacancy (VZn), binding energy between the dopants and VZn, as well as effective diffusion energy barrier of the dopants in ZnO. The effective diffusion energy barriers of B, Al, Ga, and In are estimated to be 1.12, 1.76, 1.45, and 1.06 eV for in-plane diffusion, and 1.12, 2.19, 1.80, and 1.06 eV for out-of-plane diffusion, respectively. The binding energies are estimated to be −0.66, −0.52, −0.48, and −0.43 eV for B-, Al-, Ga-, and In-VZn pairs, showing a size decreasing behavior.