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 Citations (Scopus)

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 Ev f 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 publicationInternational Conference on Simulation of Semiconductor Processes and Devices, SISPAD
DOIs
StatePublished - 2009
Externally publishedYes
EventSISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices - San Diego, CA, United States
Duration: Sep 9 2009Sep 11 2009

Other

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

Fingerprint

Vacancy
Oxygen vacancies
First-principles
Oxygen
Doping (additives)
Ions
Migration
Energy
First-principles Calculation
Density of States
Energy Density
Radius

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

Cite this

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

Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2 : A first principles study. / Zhang, Haowei; Gao, Bin; Yu, Shimeng; Lai, Lin; Zeng, Lang; Sun, Bing; Liu, Lifeng; Liu, Xiaoyan; Lu, Jing; Han, Ruqi; Kang, Jinfeng.

International Conference on Simulation of Semiconductor Processes and Devices, SISPAD. 2009. 5290225.

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

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 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD., 5290225, SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices, San Diego, CA, United States, 9/9/09. https://doi.org/10.1109/SISPAD.2009.5290225
Zhang H, Gao B, Yu S, Lai L, Zeng L, Sun B et al. Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2: A first principles study. In International Conference on Simulation of Semiconductor Processes and Devices, SISPAD. 2009. 5290225 https://doi.org/10.1109/SISPAD.2009.5290225
Zhang, Haowei ; Gao, Bin ; Yu, Shimeng ; Lai, Lin ; Zeng, Lang ; Sun, Bing ; Liu, Lifeng ; Liu, Xiaoyan ; Lu, Jing ; Han, Ruqi ; Kang, Jinfeng. / Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2 : A first principles study. International Conference on Simulation of Semiconductor Processes and Devices, SISPAD. 2009.
@inproceedings{65711a095c9146729f23964c0f91a098,
title = "Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2: A first principles study",
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 Ev f 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.",
keywords = "First principles calculation, Hafnium oxide, Ionic doping effect, Oxygen vacancy, Zirconium oxide",
author = "Haowei Zhang and Bin Gao and Shimeng Yu and Lin Lai and Lang Zeng and Bing Sun and Lifeng Liu and Xiaoyan Liu and Jing Lu and Ruqi Han and Jinfeng Kang",
year = "2009",
doi = "10.1109/SISPAD.2009.5290225",
language = "English (US)",
isbn = "9781424439492",
booktitle = "International Conference on Simulation of Semiconductor Processes and Devices, SISPAD",

}

TY - GEN

T1 - Effects of ionic doping on the behaviors of oxygen vacancies in HfO 2 and ZrO2

T2 - A first principles study

AU - Zhang, Haowei

AU - Gao, Bin

AU - Yu, Shimeng

AU - Lai, Lin

AU - Zeng, Lang

AU - Sun, Bing

AU - Liu, Lifeng

AU - Liu, Xiaoyan

AU - Lu, Jing

AU - Han, Ruqi

AU - Kang, Jinfeng

PY - 2009

Y1 - 2009

N2 - 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 Ev f 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.

AB - 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 Ev f 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.

KW - First principles calculation

KW - Hafnium oxide

KW - Ionic doping effect

KW - Oxygen vacancy

KW - Zirconium oxide

UR - http://www.scopus.com/inward/record.url?scp=74349097842&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=74349097842&partnerID=8YFLogxK

U2 - 10.1109/SISPAD.2009.5290225

DO - 10.1109/SISPAD.2009.5290225

M3 - Conference contribution

AN - SCOPUS:74349097842

SN - 9781424439492

BT - International Conference on Simulation of Semiconductor Processes and Devices, SISPAD

ER -