Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2: A first principles study

Haowei Zhang, Bin Gao, Shimeng Yu, Lin Lai, Lang Zeng, Bing Sun, Lifeng Liu, Xiaoyan Liu, Jing Lu, Ruqi Han, Jinfeng Kang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

11 Scopus citations

Abstract

The effects of metallic ion (Al, Ti, or La) doping in HfO2 or ZrO 2 on the behaviors of oxygen vacancies (VO) such as the formation energy, density of states, and migration energy were investigated by using first principles calculations. The calculations show that, 1) the doping causes an upward shift of deep VO levels; 2) dopant radius has a weak impact on the relaxed formation energy of VO (Ev f) but a significant impact on the unrelaxed Ev f; 3) the relaxed formation energy Evf of VO is remarkably reduced by trivalent ion (Al or La) doping compared to by tetravalent ion (Ti) doping; 4) Al, Ti, or La doping impacts the migration barriers of VO along different directions.

Original languageEnglish (US)
Title of host publicationSISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices
DOIs
StatePublished - Dec 1 2009
EventSISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices - San Diego, CA, United States
Duration: Sep 9 2009Sep 11 2009

Publication series

NameInternational Conference on Simulation of Semiconductor Processes and Devices, SISPAD

Other

OtherSISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices
CountryUnited States
CitySan Diego, CA
Period9/9/099/11/09

Keywords

  • First principles calculation
  • Hafnium oxide
  • Ionic doping effect
  • Oxygen vacancy
  • Zirconium oxide

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Computer Science Applications
  • Modeling and Simulation

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    Zhang, H., Gao, B., Yu, S., Lai, L., Zeng, L., Sun, B., Liu, L., Liu, X., Lu, J., Han, R., & Kang, J. (2009). Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2: A first principles study. In SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices [5290225] (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD). https://doi.org/10.1109/SISPAD.2009.5290225