Identification of an OH-Li center in ZnO: Infrared absorption spectroscopy and density functional theory

摘要

The 2644.5 cm~(-1) vibrational line observed in ZnO grown by the hydrothermal method and doped with D impurities is split into two components with intensities consistent with the natural abundances of ~6Li and ~7Li, unambiguously establishing the direct involvement of Li in this center. Comparison with the results of density functional theory calculations strongly supports a structure with H bond-centered between Li and O along the c axis. Because isotope splittings for elements heavier than Li will be more difficult to detect, this OH-Li center may be considered a unique model system for H trapped by impurities in ZnO.