稀土元素与In共掺对SnO_2导电性能影响的第一性原理研究

First-principles Study on the Effect of Rare Earth Elements and In Co-doped on the Electrical Conductivity of SnO_2

AgSnO_2触头材料中的SnO_2近乎绝缘,为了提高触头材料的电性能提出了稀土材料La、Ce、Y和In共掺杂的方法。采用基于密度泛函的第一性原理对SnO_2以及单掺杂稀土元素的SnO_2和共掺稀土元素和In的SnO_2晶胞进行能带和态密度的计算。结果表明:掺杂后的材料仍旧是直接带隙半导体材料,都具有热稳定性,共掺杂可以进一步使得导带底、价带顶向费米能级附近移动,进而窄化带隙;共掺杂比单掺的电子有效质量小,电导率大,其中Y和In共掺杂的导电性最好。共掺杂比单掺稀土元素更能提高AgSnO_2触头材料的导电性,为触头材料的发展提供了理论依据。

In order to improve the electrical properties of the AgSn02 contact materials, the La, Ce, Y and In co-doped methods of rare earth materials are proposed because Sn02 is close to insulation. Based on the first-principles of density functional theory, Sn02, rare earth elements doped and rare earth elements, In co-doping with Sn02 are used to calculated band structure and density of states, the results show that the doped material is still a direct band gap semiconductor material and thermal stability, the co-doped can further move the conduction band bottom and valence band top near the Fermi level to narrow the band gap, Co-doped than the single-doped electrons with low mass and high conductivity ,the conductivity of Y and In co-doped with Sn02 is the best. The co-doping is better than rare earth elements doped about electrical conductivity, which provides the theoretical basis for the development of contact materials.