Systematic search for stabilizing dopants in ZrO2 and HfO2 using first-principles calculations

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 dopi...

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Bibliographic Details
Published inIEEE transactions on semiconductor manufacturing Vol. 36; no. 4; p. 1
Main Authors Harashima, Yosuke, Koga, Hiroaki, Ni, Zeyuan, Yonehara, Takehiro, Katouda, Michio, Notake, Akira, Matsui, Hidefumi, Moriya, Tsuyoshi, Si, Mrinal Kanti, Hasunuma, Ryu, Uedono, Akira, Shigeta, Yasuteru
Format Journal Article
LanguageEnglish
Published New York IEEE 01.11.2023
The Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subjects
Dopants
Doping
First principles
First-principles calculations
Germanium
Hafnium oxide
high-k
high-throughput computing
Impurities
Mathematical analysis
Silicon
Structural engineering
Zirconium
Zirconium dioxide
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Summary: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.
ISSN:0894-6507
1558-2345
DOI:10.1109/TSM.2023.3265658