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

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    OPTICAL-PROPERTIES;    FILMS;    NITROGEN;    OXIDATION;    SOLIDS;    CU;   

DOI  :  10.1103/PhysRevB.85.165212

来源: SCIE

【 摘 要 】

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 quasimolecular 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.

【 授权许可】

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