Systematic Search for Stabilizing Dopants in ZrO2 and HfO2 Using First-Principles Calculations
IEEE TRANSACTIONS ON SEMICONDUCTOR MANUFACTURING(2023)
摘要
In this study, we performed a systematic search for dopants to stabilize the tetragonal structure of HfO2 and ZrO2 by using high-throughput first-principles calculations. By exhaustively exploring all possible impurity configurations for over 12,000 systems, we obtained the expected most stable doping status for various dopants at different doping levels. The stabilization effect of dopants are investigated and compared. The results show that Si or Ge significantly stabilize the tetragonal phase.
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关键词
First-principles calculations, high-throughput computing, high-k
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