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

doi:10.1109/SISPAD.2009.5290225

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 proceeding › Conference contribution

20 Scopus citations

Abstract

The effects of metallic ion (Al, Ti, or La) doping in HfO2 or ZrO ₂ on the behaviors of oxygen vacancies (V_O) 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 V_O levels; 2) dopant radius has a weak impact on the relaxed formation energy of V_O (E^v _f) but a significant impact on the unrelaxed E^v _f; 3) the relaxed formation energy E^v_f of V_O 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 V_O along different directions.

Original language	English (US)
Title of host publication	SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices
DOIs	https://doi.org/10.1109/SISPAD.2009.5290225
State	Published - 2009
Externally published	Yes
Event	SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices - San Diego, CA, United States Duration: Sep 9 2009 → Sep 11 2009

Publication series

Name	International Conference on Simulation of Semiconductor Processes and Devices, SISPAD

Other

Other	SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices
Country/Territory	United States
City	San Diego, CA
Period	9/9/09 → 9/11/09

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

Access to Document

10.1109/SISPAD.2009.5290225

Cite this

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 Article 5290225 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD). 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 et al.
SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices. 2009. 5290225 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD).

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices., 5290225, International Conference on Simulation of Semiconductor Processes and Devices, SISPAD, 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 SISPAD 2009 - 2009 International Conference on Simulation of Semiconductor Processes and Devices. 2009. 5290225. (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD). doi: 10.1109/SISPAD.2009.5290225

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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 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.",

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",

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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

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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 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.

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KW - Ionic doping effect

KW - Oxygen vacancy

KW - Zirconium oxide

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