Bi掺杂BaSnO_3电子结构的第一性原理研究  

First-principles Study on Electronic Structure of Bi-doped BaSnO_3

作　　者：张旻[1] 汪庆喜[1] 王月花[1] 赵新印[1] 赵娜[1] 

机构地区：[1]中国矿业大学理学院,江苏徐州221116

出　　处：《徐州工程学院学报（自然科学版）》2012年第2期34-39,共6页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：国家自然科学基金项目(10947120)

摘　　要：采用基于密度泛函理论的全势线性缀加平面波法,对Bi掺杂钙钛矿BaSnO3电子结构进行了第一性原理的研究.研究结果表明:BaSnO3是一种间接带隙材料,带隙值为0.33eV,掺杂前其光吸收和催化能力都很弱,但掺杂后的Ba1-xBixSnO3是一种直接带隙材料;随着掺杂量的增加,其带隙值和晶格常数都减小;费米面都向高能移动,使得介电函数的虚部的峰值大幅度提高,介电损失减小.掺杂提高了Ba1-xBixSnO3的光吸收和催化能力,表明Ba1-xBixSnO3是一种有前景的光学材料.Electronic structures of Bi-doped perovskite BaSnOa have been investigated within the first- principles full potential linearized augmented plane-wave（FP-LAPW）method. Results reveal that, BaSnO3 is an indirect band-gap material, its band-gap is 0.33 eV, and its absorption ability is very weak. But the Bi-doped product Ba1-xBix SnO3 turned out to be a direct material, with its band-gap and lattice constant all decreased. With the increase of doping amount, the Fermi level moves to high energy, which will highly increase the dielectric constant and decrease the dielectric losing, showing that doping has improved the light absorption and photocatalysis of Ba1-xBixSnO3 and that Ba1-xBixSnO3 is a potential optical material with good prospect of future development.

关 键 词：第一性原理 密度泛函理论 电子能带结构 光学性质 铁电性 

分 类 号：O482.3[理学—固体物理]