Nb-X(X=Y, Zr)共掺杂 SnO2电子结构的第一性原理研究
Study on Electronic Structure of Nb-X(X=Y, Zr) co-doped SnO2 by First-principles

本文采用第一性原理方法研究了共掺杂 SnO2能带结构与态密度, 探讨了共掺杂 SnO2体系磁性产生的机理. 研究结果表明, Nb-Y共掺杂SnO2体系自旋向上和自旋向下的能带、态密度完全对称, 总磁矩为0μB; Nb-Zr共掺杂的SnO2体系自旋向上和自旋向下的能带与态密度在费米能级处都出现了不对称的情况, 出现耦合现象, 其总磁矩为0.933μB; 分析Nb-Y共掺杂SnO2的能带结构与态密度得到自旋向上和自旋向下的能带禁带中的4条杂质能级来源于Nb-Zr共掺杂 SnO2电子的施主与受主能级, Nb-Zr共掺杂SnO2体系产生磁性的原因在于Nb和Zr的d轨道的引入.
First-principles theory is adopted to analyze the characteristics of semiconductor SnO2 induced by Nb-X(X=Y, Zr) co-doping, respectively. The band structures and densities of states are calculated. Meanwhile, the reason of magnetic generation in Nb-X (X=Y, Zr) co-doped SnO2 system was investigated. The results show that the total magnetic moments of Nb-Y co-doped SnO2 system is 0μB; the band structures and density of states are completely symmetric. The total magnetic moment of Nb-Zr co-doped SnO2 system is 0.933μB, the d orbitals of Nb and Zr are the main causes of magnetism. The band structure of Nb-Y codoped SnO2 is analyzed. It is found that the 4 impurity levels originated from the donor and acceptor levels of Nb-Zr co-doped SnO2 electrons in the band gap.