稀土元素掺杂AgSnO2 的电子结构与弹性常数研究

AgSnO_2触头材料中的SnO_2是一种高硬度并且近乎绝缘的宽禁带半导体材料,使得触头材料的电阻增大,加工成型困难,用稀土元素La、Ce、Y掺杂SnO_2可以改善触头材料的性能。基于密度泛函理论的第一性原理,运用平面波超软赝势法,对SnO_2和掺杂稀土元素的SnO_2进行电子结构和弹性常数的计算。结果表明,掺杂可以提高导电性能、降低SnO_2的硬度,其中添加稀土元素La的SnO_2的硬度最小;Y掺杂SnO_2的硬度较小、导电性最高且普适弹性各向异性的指数最小。

Study on Elastic Constant and Electronic Structure of AgSnO2 Doped with Rare Earth Elements

SnO2 in AgSnO2 contact material is a kind of wide band gap semiconductor with high hardness and almost insulation. This makes the resistance of contact materials increase and cause them processing difficult. SnO2 doped rare earth element La, Ce, Y can improve the performance of contact materials. According to the first principles of density functional theory, the electronic structure and elastic constants of SnO2 and SnO2 doped with rare earth elements are calculated by plane wave super soft pseudo- potential method. The results show that the doping can improve the conductivity and reduce the hardness of SnO2. SnO2 doped La has the smallest hardness, while the SnO2 doped Y has the highest conductivity and the smallest index of universal elastic anisotropy.