Ni-C共掺杂AgSnO2触头材料电性能第一性原理计算

采用基于密度泛函理论的第一性原理分析方法的CASTEP软件,计算了Ni、C单掺杂和共掺杂SnO₂的晶格参数、能带结构、电子态密度和布局,结果表明:单掺杂和共掺杂均使得晶胞体积略微增大,禁带减小,且仍属于直接带隙半导体,在价带顶和导带底产生杂质能级,其中Ni-C共掺杂时禁带最小,杂质能级最多,电子跃迁需要的能量更小,导电性也就最好.共掺杂时费米能级附近的峰值有所减小,局域性降低,原子间的成键结合力更强,使得SnO₂材料也更加稳定.

First-principles calculation of electrical properties of Ni-C co-doped AgSnO2 contact materials

Based on the first principles analysis method of density functional theory, the lattice parameters, band structures, electronic densities of states and populations of Ni, C single doped and Ni-C co-doped SnO2 are calculated by CASTEP software. The results show that both single doped and co-doped systems increase the cell volume slightly, reduce the band gap, and still belong to direct band gap semiconductors. Impurity energy levels are generated at the top of valence band and the bottom of conduction band. In co-doped system, the band gap is the smallest, the impurity level is the most, the energy required for electronic transition is smaller, and the conductivity is the best. In addition, in this co-doped system, the peak near Fermi level and the localization decreases, and the bonding force between atoms is stronger, which makes SnO2 more stable.