Mg掺杂ZnO电子结构与压电性能的第一性原理研究  

First Principles Study on Electronic Structure and Piezoelectricity of Mg-Doped ZnO

作　　者：张涛 刘仡锟[2] 顾马龙 杨龙海 席悦 ZHANG Tao;LIU Yikun;GU Malong;YANG Longhai;XI Yue(College of Materials Science and Engineering,Xi’an University of Science and Technology,Xi’an 710054,China;College of Science,Xi’an University of Science and Technology,Xi’an 710054,China;College of Electrical and Control Engineering,Xi’an University of Science and Technology,Xi’an 710054,China)

机构地区：[1]西安科技大学材料科学与工程学院,陕西西安710054 [2]西安科技大学理学院,陕西西安710054 [3]西安科技大学电气与控制工程学院,陕西西安710054

出　　处：《压电与声光》2024年第2期197-201,共5页Piezoelectrics & Acoustooptics

基　　金：国家自然科学基金资助项目(No.52174151,No.11974275,No.61834005);陕西省联合基金重点资助项目(2021JML-05);陕西省重点技创新团队基金资助项目(2019TD-026);陕西省科技统筹创新工程计划基金资助项目(2012KTCL01-12);陕西省榆林市科技局基金资助项目(2019-138)。

摘　　要：采用第一性原理计算方法研究了掺杂不同Mg(r(Mg),摩尔比)的ZnO材料的电子结构与压电性能。研究发现,随着r(Mg)的增加,ZnO晶格常数c与a的比值(c/a)减小,材料禁带宽度增大。当r(Mg)=0.3时,其带隙达到最大值(为1.493 eV)。态密度与差分电荷密度计算结果表明,其带隙增大的原因是导带中Zn-3d态向高能端移动。Mg的引入有助于提升ZnO材料的压电性能,其压电系数从本征的1.30272 C/m^(2)提升至1.35588 C/m^(2),压电系数的提高可能来源于四方因子c/a数值减小引起的结构畸变。The electronic structure and piezoelectric properties of ZnO materials with different Mg doping contents were studied by first principles method.It is found that with the increase of Mg incorporation ratio,the ratio of ZnO lattice constant c to lattice constant a(c/a)decreases,and the band gap width increases.When the mole ratio of Mg doping is 0.3,the band gap reaches the maximum value of 1.493 eV.The calculation results of state density and differential charge density show that the reason for the increase of band gap is that the Zn-3d state in the conduction band moves towards the high-energy end.The introduction of Mg helps to improve the piezoelectric properties of ZnO materials,with the piezoelectric coefficient increasing from intrinsic 1.30272 C/m^(2) to 1.35588 C/m 2.The increase of piezoelectric coefficient may be attributed to the structural distortion caused by the decrease in the value of the tetragonal factor c/a.

关 键 词：第一性原理 Mg掺杂ZnO 压电系数 电子结构 晶格常数 

分 类 号：TN384[电子电信—物理电子学] TN65