稀土倍半氧化物电子结构和光学性质的第一性原理研究  

First-principles study of electronic structure and optical properties of rare earth sesquioxides

作　　者：郑志 王健[1] 何志军 邱东超[1] ZHENG Zhi;WANG Jian;HE Zhijun;QIU Dongchao(School of Science,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学理学院,辽宁鞍山114051

出　　处：《辽宁科技大学学报》2023年第5期385-392,共8页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金资助项目(51874171);辽宁省教育厅项目(LJKZ0321);辽宁科技大学优秀人才项目(2018RC01)。

摘　　要：利用第一性原理密度泛函方法系统计算五种稀土倍半氧化物(R_(2)O_(3),R为Sc、Y、La、Sm、Dy)的电子结构和光学性质。电子结构计算表明,R_(2)O_(3)为间接带隙氧化物,其价带与导带电子存在光学跃迁行为。在光学性质方面,根据能带与态密度分析R_(2)O_(3)的复介电函数、复折射率、反射率、吸收率和损失函数,结果表明,在8.13~14.87 eV范围内,R_(2)O_(3)具备良好的光学吸收与光学反射率,Y_(2)O_(3)的反射率更是达到95%以上。Sc_(2)O_(3)、Y_(2)O_(3)、La_(2)O_(3)、Sm_(2)O_(3)和Dy_(2)O_(3)的静态介电常数分别为5.18、4.44、4.58、3.52和3.50,具备作为栅介质材料的潜力。这些结果为R2O3光学材料的设计和应用提供理论依据。The electronic structures and optical properties of five rare earth sesquioxides(R_(2)O_(3),R=Sc,Y,La,Sm,and Dy)were calculated systematically by the First-principles density functional method.The electronic structure calculations indicate that the rare earth sesquioxides are indirect band gap oxides,and there is an optical transition behavior between the valence band and the conduction band electrons.Regarding optical properties,the complex dielectric function,refractive index,reflectivity,absorptivity,and loss function of rare earth sesquioxides are analyzed according to the energy band and density of states.The results show that rare earth oxides have excellent optical absorption and optical reflectivity in the range of 8.13~14.87 eV,and the reflectivity of Y_(2)O_(3)is more than 95%.The static dielectric constants of Sc2O3,Y_(2)O_(3),La_(2)O_(3),Sm_(2)O_(3),and DY_(2)O_(3)are 5.18,4.44,4.58,3.52,and 3.50,respectively,which can be used as gate dielectric materials.These results provide a theoretical basis for the design and application of R_(2)O_(3) optical materials.

关 键 词：稀土倍半氧化物 电子结构 光学性质 第一性原理 

分 类 号：O485[理学—固体物理]