LAUSR

Abstract Thermal evolution and migration behavior of nitrogen (N) dopants in indium (In) doped ZnO films implanted with high-dose N ions (ZnO:In-N) were investigated by means of experiment and first-principles calculations. The results demonstrate that N-dopants have poor thermal stability, which has a significant impact on N local chemical states. In particular, two different temperature regions can clearly be distinguished in the annealing process. At low-temperature region, the interaction of substitutional nitrogen (NO) acceptor and interstitial nitrogen (Ni) starts to occur, which leads to a decrease in NO acceptor and the formation of additional molecular nitrogen at oxygen site [(N2)O]. In contrast, at high-temperature region, annealing favors energetically the generation of abundant oxygen vacancies near the surface and simultaneously induces the serious out-diffusion of N-dopants. Combined with the calculated migration barriers, oxygen vacancies are deemed to assist the out-diffusion of N-dopants via a vacancy mechanism. This work provides insights into the formation and evolution of different N-related defects and their interaction with intrinsic defects.