First-principles calculations on $p$-type doping of the paradigm wide-gap ZnO semiconductor reveal that successful doping depends much on engineering a stable local chemical bonding environment. We suggest a cluster-doping approach in which a locally stable chemical environment is realized by using few dopant species. We explain two puzzling experimental observations, i.e., that monodoping N in ZnO via ${\mathrm{N}}_2$ fails to produce $p$-type behavior, whereas using an NO source produces metastable $p$-type behavior, which disappears over time.

• Received 27 March 2003

DOI:https://doi.org/10.1103/PhysRevLett.90.256401