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Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study

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3 Author(s)
Umezawa, N. ; National Institute for Materials Science, Advanced Electronic Materials Center, Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan ; Sato, M. ; Shiraishi, K.

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Charged defects in a gate insulating oxide significantly degrade electric properties of the field-effect transistors. We report on our analysis of the effects of Mg incorporation into HfO2 upon reduction in the positive charges associated with oxygen vacancies VO+2. Our comprehensive study using first-principles calculations revealed that a Mg atom substituted for Hf is stable in charge negative MgHf-2 and strongly binds with VO+2, neutralizing the defect. This contributes to the suppressing of the electron traps at the defect site, improving the reliability of Hf-based gate oxides.

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Applied Physics Letters  (Volume:93 ,  Issue: 22 )