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

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

2011-11-21

arxiv.org/abs/1111.4955v1

Physics

Condensed Matter

Materials Science

10 pages, 4 figures

Scientific paper

Efficiency of ZnO doping with Ag and N shallow acceptors, which substitute respectively cations and anions, was investigated. First principles calculations indicate a strong tendency towards formation of nearest neighbor Ag-N pairs and N-Ag-N triangles. Binding of acceptors stems from the formation of quasi-molecular bonds between dopants, and has a universal character in semiconductors. The pairing increases energy levels of impurities, and thus lowers doping efficiency. In the presence of donors, pairing is weaker or even forbidden. However, hydrogen has a tendency to form clusters with Ag and N, which favors the Ag-N aggregation and lowers the acceptor levels of such complexes.

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