氧缺陷钙钛矿ZnFe_(3)O_(11)固态电解质的制备及离子扩散机制  

Preparation and Ion Diffusion Mechanism of Oxygen-Deficient Perovskite ZnFe_(3)O_(11) Solid-State Electrolyte

作　　者：郝佳芳 高国伟[1] 廖擎玮 秦雷[1] Hao Jiafang;Gao Guowei;Liao Qingwei;Qin Lei(Beijing Key Lab of Sensors,Beijing Information Science&Technology University,Beijing 100192,China)

机构地区：[1]北京信息科技大学北京市传感器重点实验室,北京100192

出　　处：《微纳电子技术》2025年第2期81-88,共8页Micronanoelectronic Technology

基　　金：国家自然科学基金联合基金重点项目(U20A20167);国家自然科学基金资助项目(62071054)。

摘　　要：全固态结构的关键因素是固态电解质材料具有良好的稳定性和在室温下的高离子电导率。采用传统的固相烧结法制备了新型氧缺陷钙钛矿介质材料ZnFe_(3)O_(11),并研究了其微观结构、铁电特性、介电特性和电导率特性等。所制备的电解质在室温下离子电导率可达0.838×10^(-5) S/cm,活化能为1.82 eV,电阻率较高为2.06×10^(7)~1.03×10^(7)Ω·cm(20~75℃)。随后通过第一性原理结合分子动力学对离子扩散机制进行研究,研究结果表明Fe离子在(010)和(001)(y轴和z轴)方向上有二维扩散路径,Fe离子在晶体中以亚晶格扩散方式扩散,因而可以通过改变Fe的含量改善Fe离子迁移性能、增加表面带隙,从而提高离子电导率。该工作为进一步提高固态电解质的电子电导率提供了参考。The key factors for the all-solid-state structure are that the solid-state electrolyte material has good stability and high ionic conductivity at room temperature.The new oxygendeficient perovskite dielectric material ZnFe_(3)O_(11) was prepared by using the conventional solidphase sintering method,and its microstructure,ferroelectric properties,dielectric properties and conductivity characteristics were researched.The prepared electrolyte has the ionic conductivity of up to 0.838×10^(-5) S/cm at room temperature,the activation energy of 1.82 eV,and the higher resistivity of 2.06×10^(7)-1.03×10^(7)Ω·cm(20-75℃).Subsequently,the ion diffusion mechanism was investigated by the first principles combined with molecular dynamics.The results reveal that Fe ions have two-dimensional diffusion paths in the(010)and(001)directions(y-axis and z-axis)and Fe ions diffuse in a sublattice diffusion manner within the crystals.Thus,it is possible to enhance the ionic conductivity by adjusting the Fe content to improve the Fe ion migration properties and increase the surface band gap.This study provides a reference for further improving the electronic conductivity of solid-state electrolytes.

关 键 词：固态电解质 离子导电率 第一性原理 晶体结构 离子输运 

分 类 号：TM911.3[电气工程—电力电子与电力传动]