三元系PMnN-PZT铁电薄膜微观掺杂机理研究

项目名称： 三元系PMnN-PZT铁电薄膜微观掺杂机理研究

项目编号： No.61201088

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 电子学与信息系统

项目作者： 张涛

作者单位： 西安科技大学

项目金额： 22万元

中文摘要： 三元系PMnN-PZT铁电薄膜具有出色的压电性和较高的机械品质因数,是理想的微型器件制备材料。然而，由于缺乏明确的掺杂理论指导，三元系PZT基铁电薄膜的研究多依靠经验，相关成果的应用性和重现性差。本课题拟制备不同掺杂比例PMnN-PZT薄膜，运用XRD、AFM、TEM、XPS技术测试薄膜微观结构，用激光测振仪测试薄膜压电系数，并测试薄膜铁电性能。采用蒙特卡罗方法模拟薄膜微观构成，对比实验结果确定晶体结构。通过总能量赝势理论研究PMnN掺杂对PZT薄膜电荷密度、电偶极矩和弹性常数等参量的影响。分析薄膜微观参量与宏观性能的关系，揭示PMnN掺杂对PZT薄膜压电性、铁电性及机械品质因数的微观影响机理。运用掺杂理论指导三元系PFeW-PZT薄膜制备，通过实验修正理论模型，拓展掺杂理论的普适性。所得结论将为三元系PZT基铁电薄膜研究提供关键理论指导，对该类薄膜的普及和应用具有重要意义。

中文关键词： 三元系铁电薄膜；PZT；薄膜制备；微观机理；第一性原理

英文摘要： The ternary compound PMnN-PZT thin film owns excellent piezoelectricity, ferroelectricity and mechanical quality factor, which is a kind of ideal piezoelectric material for the fabriacations of micro electromechanic devices. However, the appropriate doping theory has not been obtained, and the experimental method were always used to study on this kind of films, and so the results are not universal, which extremely limits these films' application. The ternary compound PMnN-PZT thin films are studied on in this project, and the thin films are fabricated with different mixing ratio of PMnN, and the XRD、AFM、TEM、XPS and the laser measurement technology will be used to characterize the properties, such as the micro structure, the piezoelectricity and the ferroelectricity. The Monte Carto method is used to simulate the effects of Mn and Nb on the charge density, the electric dipole moment and the elastic constant of the PZT thin films, and the analysis will also be done between the macroscopical properties and the microcosmic parameters,and the microcosmic doping mechanism of PMnN on the piezoelectricity, the ferroelectricity and the mechanical quality factor of PZT thin films will be given. Besides, the microcosmic doping mechanism will be applied for the fabrication of similar ternary compound PZT based thin films,

英文关键词： ternary compound ferroelectric thin film；PZT；thin film fabrication；micro mechanism；the first principles method