非化学计量比的Hf(Zr)_(1+x)O_(2)稳定性和铁电性的起源  

The origin of stability and ferroelectricity in non-stoichiometric rhombohedral Hf(Zr)_(1+x)O_(2)

作　　者：陶蕾 张艳芳 杜世萱 Lei Tao;Yan-Fang Zhang;Shixuan Du(School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China)

机构地区：[1]School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China [2]Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [3]Songshan Lake Materials Laboratory,Dongguan 523808,China

出　　处：《Science China Materials》2024年第4期1282-1287,共6页中国科学（材料科学）（英文版）

基　　金：supported by the National Key Research and Development Program of China (2022YFA1204100);the National Natural Science Foundation of China (52102193 and 61888102);the Fundamental Research Funds for the Central Universities。

摘　　要：铪基氧化物(Hf(Zr)O_(2))因其优异的铁电性质而成为计算机存储等应用中备受青睐的材料.然而,化学计量比的铪基氧化物基态是非铁电的单斜相.在密度泛函理论计算中,我们发现插入铪或锆原子将随着插入浓度的增加,将Hf(Zr)O_(2)的基态从单斜相转变为三方相.声子色散和态密度投影揭示了插入的Hf(Zr)原子消除了已有的非等效Hf(Zr)原子之间的竞争,从而稳定了r相.此外,Hf/Zr插层原子的有序分布进一步降低了形成能和铁电转换势垒,导致高耐久性和超低的矫顽场.能带结构显示,Hf/Zr插层原子引起的局域平带对漏电流的贡献最小.最后,我们证明了ZrO_(2)对于形成非化学计量比的Hf(Zr)_(1+x)O_(2)至关重要.The ferroelectricity in hafnium zirconium oxide(HZO) has attracted interest since its discovery in 2011[1].The compatibility with modern complementary metal-oxide-semiconductor(CMOS)technology makes HZO-based materials promising candidates for next-generation memory and logic devices[2-5],such as ferroelectric random-access memory(FeRAM)[6-8]and ferroelectric field-effect transistors(FeFET)[9,10].

关 键 词：非化学计量比 计算机存储 密度泛函理论计算 高耐久性 铁电性质 有序分布 

分 类 号：TB34[一般工业技术—材料科学与工程]