期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 25, 页码 5723-5726出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.5723
关键词
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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 N-2 and N2O and predict that the use of dilute NO or NO2 gas would resolve the long-standing problem of achieving p-type ZnO.
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