Hydrogen passivation of oxygen vacancies in LaAlO3

초록

Through first-principles calculation using the screened hybrid functional, we investigate the energetics and electronic structure of substitutional hydrogen (H-O) in which one hydrogen replaces an oxygen atom in LaAlO3. The calculated binding energy between the hydrogen and the oxygen vacancy (V-O) indicates that H-O is energetically likely to form in the oxide. H-O releases one electron to the conduction band, so it is a shallow donor. Most importantly, H-O completely eliminates the in gap defect states associated with V-O, suggesting that hydrogen can be used as passivating agent for V-O acting as a carrier trap or fixed charge in the oxide and near the oxide/semiconductor interface in LaAlO3-based devices.