Optimal migration path of Ag in HfO2: A first-principles study

doi:10.1088/1674-1056/24/7/073101

中国物理B ›› 2015, Vol. 24 ›› Issue (7): 73101-073101.doi: 10.1088/1674-1056/24/7/073101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Optimal migration path of Ag in HfO₂: A first-principles study

代月花^a, 陈真^a, 金波^a, 李宁^a, 李晓风^b

a Institute of Electronic and Information Engineering, Anhui University, Hefei 230601, China;
b Internet Network Information Center, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031, China

收稿日期:2015-01-16 修回日期:2015-02-21 出版日期:2015-07-05 发布日期:2015-07-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 61376106).

Optimal migration path of Ag in HfO₂: A first-principles study

Dai Yue-Hua (代月花)^a, Chen Zhen (陈真)^a, Jin Bo (金波)^a, Li Ning (李宁)^a, Li Xiao-Feng (李晓风)^b

a Institute of Electronic and Information Engineering, Anhui University, Hefei 230601, China;
b Internet Network Information Center, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031, China

Received:2015-01-16 Revised:2015-02-21 Online:2015-07-05 Published:2015-07-05
Contact: Dai Yue-Hua E-mail:daiyuehua2013@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 61376106).

摘要/Abstract

摘要： First-principles calculations are used to investigate the migration path of Ag in the HfO₂-based resistive random access memory (ReRAM). The formation energy calculation suggests that there are two different sites (site 1 and site 3) for the incorporation of Ag atoms into the HfO₂ unit cell. Thermodynamic analysis shows that the motion of Ag atom in the HfO₂ supercell appears to be anisotropic, which is due to the fact that the Ag atom at site 3 moves along the [111] orientation, but the Ag atom at site 1 moves along the [001] orientation. The migration barriers of the Ag atoms hopping between neighboring unit cells are calculated along five different orientations. Difficulty in producing motion of the Ag atom varies with the migration barrier: this motion is minimized along [111] orientation. Furthermore, The optimal circulation path for Ag migration within the HfO₂ supercells is obtained, and is found to be approximately along the [111] orientation. Therefore, it is proposed that the positive voltage should be applied along this orientation, the conduction filament may form more easily, which could improve the response time and reduce the power consumption in ReRAM applications.

关键词: HfO₂, resistive random access memory, Ag migration, migration orientation

Abstract: First-principles calculations are used to investigate the migration path of Ag in the HfO₂-based resistive random access memory (ReRAM). The formation energy calculation suggests that there are two different sites (site 1 and site 3) for the incorporation of Ag atoms into the HfO₂ unit cell. Thermodynamic analysis shows that the motion of Ag atom in the HfO₂ supercell appears to be anisotropic, which is due to the fact that the Ag atom at site 3 moves along the [111] orientation, but the Ag atom at site 1 moves along the [001] orientation. The migration barriers of the Ag atoms hopping between neighboring unit cells are calculated along five different orientations. Difficulty in producing motion of the Ag atom varies with the migration barrier: this motion is minimized along [111] orientation. Furthermore, The optimal circulation path for Ag migration within the HfO₂ supercells is obtained, and is found to be approximately along the [111] orientation. Therefore, it is proposed that the positive voltage should be applied along this orientation, the conduction filament may form more easily, which could improve the response time and reduce the power consumption in ReRAM applications.

Key words: HfO₂, resistive random access memory, Ag migration, migration orientation

中图分类号: (Ab initio calculations)

31.15.A-

71.15.-m (Methods of electronic structure calculations) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 85.35.-p (Nanoelectronic devices)

代月花, 陈真, 金波, 李宁, 李晓风. Optimal migration path of Ag in HfO₂: A first-principles study[J]. 中国物理B, 2015, 24(7): 73101-073101.

Dai Yue-Hua (代月花), Chen Zhen (陈真), Jin Bo (金波), Li Ning (李宁), Li Xiao-Feng (李晓风). Optimal migration path of Ag in HfO₂: A first-principles study[J]. Chin. Phys. B, 2015, 24(7): 73101-073101.

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Optimal migration path of Ag in HfO₂: A first-principles study

Optimal migration path of Ag in HfO₂: A first-principles study

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