| Abstract
| - The formation and dissociation of a Cu−H complex in ZnO is studied by using the density functional theory. We find that a diffusive H atom can be easily trapped by the doped Cu in ZnO, to form a Cu−H complex, and the H atom releasing from the Cu−H complex requires energy of at least 1.5 eV. When an H atom is trapped by the doped Cu in ZnO, this H atom can move around the Cu atom by overcoming an energy barrier of only 0.63 eV. Furthermore, the calculated electronic structures indicate that the H atom in Cu-doped ZnO causes the Cu 3d orbitals to be split and weakens the interaction between Cu 3d and O 2p orbitals, resulting in an upward shift of the occupied defect states. Such an electronic feature is reflected in the optical absorption spectra.
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