C-X(X=Y,Zr)共掺杂SnO_2电子结构的第一性原理研究

First-principles Study on Electronic Structure of C-X(X = Y,Zr) Co-doped SnO_2

基于第一性原理方法研究了C单掺杂SnO_2和C-X(X=Y,Zr)共掺杂SnO_2的能带结构、态密度以及分电荷分布。结果表明:C掺杂、C-Y、C-Zr共掺杂SnO_2的带隙值分别为1. 109 e V、1. 86 e V、1. 214 e V,较超胞结构的带隙值降低,有利于电子的跃迁; C-Y共掺杂SnO_2的导带底部有3条杂质能级分离出来,C-Zr共掺杂SnO_2的能带价带顶部能级中有3条能级分离出来,其中1条能级贯穿费米能级; C-Y,C-Zr共掺杂SnO_2的态密度中在低能区会产生1个态密度峰值,部分态密度的峰值由Y、Zr的d轨道贡献; C-Y、C-Zr共掺杂SnO_2会打破SnO_2电子平衡状态,致使电荷的重新分布。

Band structures and densities of states of C-X(X=Y,Zr)co-doped SnO 2 by first principles.It is found that the band gap values of C doped,C-Y and C-Zr co-doped SnO 2 are 1.109 eV,1.86 eV,1.214 eV,respectively.Comparing with the pure SnO 2 the band gap decreases will help the transition of electrons.There is a separation of 3 energy levels at the bottom of the conduction band in the C-Y co-doped SnO 2 systems.There are three energy levels in the top of values band of C-Zr Co-doped SnO 2,the first level through the Fermi surface.The density of states of C-Y and C-Zr co-doped SnO 2 have 1 peak densities in the low energy region,the peak of the partial density of States is contributed by the d orbit of Y and Zr.The redistribution of SnO 2 charge is due to the role of C-X(X=Y,Zr)co doping.