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Despite the lack of reproducible experimental confirmation, group-V elementshave been considered as possible sources of p-type doping in ZnO in the form ofsimple and complex defects. Using ab initio calculations, based onstate-of-the-art hybrid exchange-correlation functional, we study a wide rangeof defects and defect complexes related with N, P, As, and Sb impurities. Weshow that none of the candidates for p-type doping can be considered a goodsource of holes in the valence band due to deep acceptor levels and lowformation energies of compensating donor defects. In addition, we discuss thestability of complexes in different regimes.

Comprehensive ab initio study of doping in bulk ZnO with group-V elements