稀土元素与In共掺对SnO2导电性能影响的第一性原理研究

AgSnO2触头材料中的SnO2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SnO2以及单掺杂稀土元素的SnO2和共掺稀土元素和In的SnO2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AgSnO2触头材料的导电性,为触头材料的发展提供了理论依据.

First-principles Study on the Effect of Rare Earth Elements and In Co-doped on the Electrical Conductivity of SnO2

In order to improve the electrical properties of the AgSnO2 contact materials,the La,Ce,Y and In co-doped methods of rare earth materials are proposed because SnO2 is close to insulation.Based on the first-principles of density functional theory,SnO2,rare earth elements doped and rare earth elements,In co-doping with SnO2 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 SnO2 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.