Theoretical study of Fe-doped p-type ZnO

Bei Deng; Zhiyou Guo; Huiqing Sun
April 2010
Applied Physics Letters;4/26/2010, Vol. 96 Issue 17, p172106
Academic Journal
Based on first-principles calculations, we present a study for p-type ZnO doping. We find that by doping Fe into the p-type ZnO, the resulting FeZn–2NO complex is a stable acceptor that has shallower [variant_greek_epsilon](0/-) transition level and lower formation energy in comparison with the isolated NO. Moreover, the FeZn–VZn pair is another resulting defect that is a shallow acceptor, for which the minimum formation energy occurs at the O-rich limit. As parent defects, FeZn behave as deep donor that do not lead to overcompensation. Therefore, Fe-related acceptor complexes may be promising candidates for p-type ZnO doping.


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