Phys. Rev. Lett. 86, 5723–5726 (2001)Control of Doping by Impurity Chemical Potentials: Predictions for p-Type ZnOReceived 20 December 2000; published in the issue dated 18 June 2001 Theoretical work has so far focused on the role of host-element chemical potentials in determining defect formation energies that control doping levels in semiconductors. Here, we report on our analysis of the role of the dopant-impurity chemical potential, which depends on the source gas. We present first-principles total-energy calculations that demonstrate a wide variation in the possible effective chemical potential of N. We account in detail for the recent puzzling observations of doping ZnO using N2 and N2O and predict that the use of dilute NO or NO2 gas would resolve the long-standing problem of achieving p-type ZnO. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.5723
DOI:
10.1103/PhysRevLett.86.5723
PACS:
61.72.Bb, 61.72.Vv, 71.55.Gs
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