Atomic Structure and Diffusion of Hydrogen in ZnO

다국어 초록 (Multilingual Abstract)

Using first-principles theoretical calculations, we investigate the atomic structure and the diffusion
pathway and barrier of hydrogen in ZnO. We find that an interstitial H is energetically more stable
at a bond-centered position than at an anti-bonding site of an O atom. We examine the stable
geometry of a defect complex consisting of hydrogen and a Zn vacancy and find that the O-H bond
is oriented along the c-axis in the wurtzite structure. The energy barrier for the migration of an
interstitial H is around 0.4 – 0.5 eV while that for a substitutional H at an O site is about 1.7
eV, indicating that the substitutional H is thermally more stable. Kinetic Monte Carlo simulations
confirm that the substitutional H diffuses out at annealing temperatures higher than that for the
interstitial H.

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