稀土元素Er、Yb和Y掺杂ZrO_(2)的第一性原理研究  

First-principles study of zirconia doping with rare-earth elements Er,Yb and Y

作　　者：熊威 任浩 XIONG Wei;REN Hao(School of Aeronautics,Chongqing Jiaotong University,Chongqing 402247,China;The Green Aerotechnics Research Institute,Chongqing Jiaotong University,Chongqing 401147,China)

机构地区：[1]重庆交通大学航空学院,重庆402247 [2]重庆交通大学绿色航空技术研究院,重庆401147

出　　处：《原子与分子物理学报》2025年第1期156-162,共7页Journal of Atomic and Molecular Physics

基　　金：重庆交通大学科研启动经费项目(F1220024)。

摘　　要：氧化锆具有声子能量低,介电常数高和带隙较宽等优良特性,并且立方相的氧化锆(cZrO_(2))透光率高,适合作为上转换发光材料的基质.采用基于密度泛函理论(DFT)的第一性原理平面波赝势法研究了稀土元素Er、Yb和Y掺杂cZrO_(2)的电子结构和光学性质.计算结果显示,掺入Y元素后,cZrO_(2)转变为直接带隙材料,继续掺入Er和Yb原子后,费米能级移动到价带内,带隙显著减小.Y和Er混掺后,增强了cZrO_(2)在近红外波段的吸收能力.继续掺入Yb后,cZrO_(2)对近红外波段的吸收能力有了进一步地增加.Zirconia has the merits of low phonon energy,high dielectric constant and wide band gap.Besides these,cubic zirconia(c ZrO_(2))also has excellent transparency.These properties make it a suitable basis for up-conversion luminescent materials.In this work,the electronic structures and optical properties of c ZrO_(2) doping with rare-earth elements Er,Yb and Y were calculated.The computation employed the first principle pseudo potential method of plane wave based on the density functional theory.The results show that c ZrO_(2) changes from indirect band gap material into direct type after doping Y element.After Er and Yb are added,Fermi level of cubic zirconia moves into valence band,and its band gap reduces.Co-doping of Y and Er increases the absorption ability of c ZrO_(2) in near infrared bands.And the absorption of near infrared light is further enhanced with adding Yb element.

关 键 词：氧化锆 第一性原理 电子结构 光学性质 

分 类 号：O482[理学—固体物理]