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FTIR absorbance spectra of undoped (gray dots) and -doped ZnO films (black dots) obtained in the wave number range of . The curve fitting for the -doped sample provides 3 Gaussian peaks (solid lines) located at 3410, 3020, and . The peak positions of the LVM found from the undoped ZnO film are indicated on the top of the plot.
Calculated formation energy of an interstitial hydrogen, a (dashed lines) and a complex (solid line) as a function of electron Fermi energy, referencing to the top of the valence band maximum of ZnO. The dotted line shows the sum of the formation energies of an isolated interstitial hydrogen and an isolated . The Zn-rich condition, phase precipitation limits (for nitrogen chemical potential), and phase precipitation limits (for hydrogen chemical potential) were used in the calculations. The slopes of the curves reflect the charge states of the defects.
(a) Atomic structure of the acceptor in ZnO in the charge-state and (b) possible hydrogen sites surrounding the acceptor in the (11–20) plane of wurtzite ZnO. The large white spheres are the Zn, the small white spheres are the O, and the small shaded spheres are the N atoms. In (a), the bond lengths are given in terms of the percentage differences from bulk ZnO bond. In (b), small solid circles represent the possible sites for hydrogen.
Calculated relative formation energy, N–H bond distance, and vibration frequency for defect complex in four lowest-energy configurations in wurtzite ZnO. is the harmonic component of the vibrational frequency, is the anharmonic contribution, and is the total frequency: .
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