Journal
PHYSICAL REVIEW B
Volume 81, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.161201
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Funding
- National Science Foundation (NSF)
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Neutral and charged native point defects in amorphous HfO2 were studied using first-principles computations. Thermodynamically, positively charged O vacancies and negatively charged Hf vacancies are the most probable point defects over a large atomic and electronic chemical-potential range. Moreover, of all point defects, the positively charged O vacancy is the one with the lowest migration barrier. Hence, this point defect is identified as the most dangerous one in amorphous HfO2 within the context of high-K gate dielectric applications in microelectronics.
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