First-principles study on doping and phase stability of HfO2

被引：281

作者：

Lee, Choong-Ki ^{[1
]}

Cho, Eunae ^{[1
]}

Lee, Hyo-Sug ^{[2
]}

Hwang, Cheol Seong ^{[3
,4
]}

Han, Seungwu ^{[1
]}

机构：

[1] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[2] Samsung Adv Inst Technol, Suwon 400600, South Korea

[3] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea

[4] Seoul Natl Univ, Inter Univ Semicond Res Ctr, Seoul 151742, South Korea

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.78.012102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on density functional methods, relative stabilities between monoclinic, tetragonal, and cubic phases of HfO2 with cation dopants or oxygen vacancies are investigated. It is found that dopants such as Si, Ge, Sn, P, Al or Ti with ionic radii smaller than Hf stabilize the tetragonal phase but destabilize the cubic phase. In contrast, larger dopants such as Y, Gd or Sc favor the cubic phase. The ionized oxygen vacancies compensating trivalent dopants greatly stabilize both cubic and tetragonal phases. Microscopic explanations on the results are also given. The metastable phase favored by each dopant is in good agreement with experimental data. Our results can serve as a useful guide in selecting dopants to stabilize a specific phase.

引用

页数：4

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