We perform both first-principles calculations and kinetic Monte Carlo (kMC) simulations to study the diffusion and thermal stability of hydrogen in ZnO. The migration energy of a substitutional hydrogen (HO) is 1.7eV, much higher than the value of 0.4–0.5eV for an interstitial hydrogen (Hi). Using as input the calculated energy barriers for H diffusion, kMC simulations show that while Hi diffuses out at low temperature, the thermal stability of HO is maintained up to 475°C, in good agreement with the annealing data. In addition, our calculations suggest that injected hydrogen from air turns into HO, causing n-type conductivity.
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Bang et al. (2008) studied this question.
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