학술논문
Systematic Search for Stabilizing Dopants in ZrO₂ and HfO₂ Using First-Principles Calculations
Document Type
Periodical
Author
Source
IEEE Transactions on Semiconductor Manufacturing IEEE Trans. Semicond. Manufact. Semiconductor Manufacturing, IEEE Transactions on. 36(4):543-546 Nov, 2023
Subject
Language
ISSN
0894-6507
1558-2345
1558-2345
Abstract
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.