Effect of Ce doping on ferroelectric HfO2 from first-principles: Implications for ferroelectric thin films and phase regulation

被引：6

作者：

Tian, Yushui ^{[1
]}

Zhou, Yulu ^{[1
]}

Zhao, Miao ^{[2
]}

Ouyang, Yifang ^{[1
]}

Tao, Xiaoma ^{[1
]}

机构：

[1] Guangxi Univ, Sch Phys Sci & Technol, State Key Lab Featured Met Mat & Life Cycle Safety, Guangxi Key Lab Electrochem Energy Mat, Nanning 530004, Peoples R China

[2] Chinese Acad Sci, Inst Microelect, High Frequency High Voltage Device& Integrated Cir, 3 Beitucheng West Rd, Beijing 100029, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2023年 / 328卷

基金：

中国国家自然科学基金;

关键词：

Ferroelectric; Doping; Phase transitions; Oxygen defects; OXIDE; POINTS;

D O I：

10.1016/j.jssc.2023.124316

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this work, the effect of Ce doping on the structure and oxygen defects of ferroelectric HfO2 is studied by first-principles calculation. According to the formation energy of Ce doping and the influence of Ce doping on the formation enthalpy of each phase, it is concluded that the concentration of Ce doping is 8-9.375 formula unit% which is most beneficial to the formation of ferroelectric orthorhombic phase. The phase transition from ferroelectric orthorhombic phase to cubic phase will occur when the doping concentration is greater than 12.5 formula unit%. The mechanism of Ce doping was also studied. From the view of electric balance, it is concluded that the existence of Ce3+ will promote the formation of oxygen vacancies in HfO2. These findings are helpful for the preparation of Ce-doped HfO2 ferroelectric thin films and deepen the understanding of the Ce doping mechanism.

引用

页数：6

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