The origin of negative charging in amorphous Al2O3 films: the role of native defects.

Amorphous aluminum oxide Allsubg2l/subgOlsubg3l/subg (a-Allsubg2l/subgOlsubg3l/subg) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges still remains unclear. We report the results of extensive Density Functional Theory (DFT) calculations of native defects - O and Al vacancies and interstitials, as well as H interstitial centers - in different charge states in both crystalline α-Allsubg2l/subgOlsubg3l/subg and in a-Allsubg2l/subgOlsubg3l/subg. The results demonstrate that both the charging process and the energy distribution of traps responsible for negative charging of a-Allsubg2l/subgOlsubg3l/subg films [M. B. Zahid et al., IEEE Trans. Electron Devices 57, 2907 (2010)] can be understood assuming that the negatively charged Olsubgil/subg and VlsubgAll/subg defects are nearly compensated by the positively charged Hlsubgil/subg, VlsubgOl/subg and Allsubgil/subg defects in as prepared samples. Following electron injection, the states of Allsubgil/subg, VlsubgOl/subg or Hlsubgil/subg in the band gap become occupied by electrons and sample becomes negatively charged. The optical excitation energies from these states into the oxide conduction band agree with the results of exhaustive photo-depopulation spectroscopy (EPDS) measurements [M. B. Zahid et al., IEEE Trans. Electron Devices 57, 2907 (2010)]. This new understanding of the origin of negative charging of a-Allsubg2l/subgOlsubg3l/subg films is important for further development of nanoelectronic devices and solar cells.