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采用密度泛函理论研究了Ⅲ族元素掺杂对SnO2电子结构及电学性能的影响.态密度分析结果表明,以替代位存在的Ⅲ族杂质均使SnO2的费米能级明显向低能态方向移动,使得价带顶不完全填满,因此在SnO2中均充当受主作用.部分态密度分析结果表明,相对于掺Al的SnO2,Ⅲ族元素中的Ga及In对费米能级附近态密度贡献较大,其主要贡献来自Ga3d态或In4d态,这预示着在SnO2中掺Ga或In能实现更好的p型掺杂效果.电离能计算结果进一步表明,在Al,Ga及In三种元素中,替位In有最小的电离能(0.06eV),这说明其在SnO2中能形成最浅的受主能级,因而在同等掺杂情况下,可引入最高浓度的空穴,从而实现最佳的p型掺杂效果.
Density functional theory (DFT) was used to study the influence of the doping of group III elements on the electronic structure and electrical properties of SnO2. The results of density of states indicate that the substitution of the Group III impurities existing in the sites shifts the Fermi level of SnO2 to the low energy state , So that the top of the valence band is not completely filled, and therefore all act as acceptors in SnO2. Partial state density analysis shows that Ga and In in Group III elements have higher density of states Which mainly contributed to the Ga3d state or In4d state, which indicates that better p-type doping effect can be achieved by doping Ga or In with SnO2.The calculation results of ionization energy further indicate that in the three kinds of Al, Ga and In Element, the substitutional In has the smallest ionization energy (0.06eV), which indicates that it can form the shallowest acceptor level in SnO2, so the highest concentration of holes can be introduced under the same doping condition, thus achieving The best p-type doping effect.