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Efficiency of ZnO doping with Ag and N shallow acceptors, which substituterespectively cations and anions, was investigated. First principlescalculations indicate a strong tendency towards formation of nearest neighborAg-N pairs and N-Ag-N triangles. Binding of acceptors stems from the formationof quasi-molecular bonds between dopants, and has a universal character insemiconductors. The pairing increases energy levels of impurities, and thuslowers doping efficiency. In the presence of donors, pairing is weaker or evenforbidden. However, hydrogen has a tendency to form clusters with Ag and N,which favors the Ag-N aggregation and lowers the acceptor levels of suchcomplexes.

Ag and N acceptors in ZnO: ab initio study of acceptor pairing, doping efficiency, and the role of hydrogen