稀土元素与In共掺对SnO2导电性能影响的第一性原理研究.docVIP

稀土元素与In共掺对SnO2导电性能影 响的第一性原理研究 张颖王景芹康慧玲 河北工业大学省部共建电工装备可靠性与智能化国 家重点实验室 AgSnO2触头材料中的SnO2近丁?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Tn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。 关键词： 触头材料;能带和态密度;第一性原理;稀土勾In共掺杂;电导率; 张颖(1993-),女，河北省人，研究生。 王景芹，教授，博导。 基金：国家自然科学基金 First-principles Study on the Effect of Rare Earth Elements and In Co-doped on the Electrical Conductivity of Sn02 ZHANG Ying WANG Jing-qin KANG Hui-ling State Key Labora/tory of Reliability and Intelligence of Electrical Equipment， Hebei University of Technology; Abstract： In order to improve the electrical properties of the Ag SnO2 contact materials，the La, Ce, Y and Tn 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 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. Keyword： contact material; band gap and density of state; first-principles; rare earth elements and Tn co-doped; electrical conductsvity; 1引言 电触头承担接通、分断电流的任务，触头材料的电性能好坏往往影响整个系统的 稳定运行U1。Ag Cd 0由于在高温时分解成有毒的Cd蒸汽，在触头的生产、使 用和冋收时，危害人体健康，污染空气，因此研究新型触头材料受到了广泛的 重视。新型无污染、无毒的Ag Sn 02作为Ag Cd 0的替代材料已经在许多领域 得到广泛的研宄，研宄表明，Ag Sn 02具有抗熔焊性、耐电弧侵蚀、环保等优点 M，但是AgSn 02材料中的Sn 02是