Abstract
Oxygen vacancy in cubic HfO2 was investigated using first-principles calculation based on density functional theory and generalized gradient approximation. Five different charge states (V++, V+, V0, V−, and V−−) were investigated. It was found that the oxygen vacancy in HfO2 has negative-U behavior and it is energetically favorable for the vacancy to trap two electrons or two holes when the respective charges are injected into the oxide, due to large electron-lattice interaction. Therefore, oxygen vacancy is a main source of charge traps in both n- and p-type metal-oxide-semiconductor field-effect transistors based on HfO2, and reducing such defects will be useful in limiting charge trapping and in improving the quality of the high-k dielectric in modern complementary metal-oxide semiconductor technology.
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