采用机械合金化结合后续热处理成功制备出Fe1-xCoxSi2化合物,探讨Co掺杂对化合物热电性能的影响；利用基于密度泛函理论赝势平面波方法对Co掺杂前后β-FeSi2的电子结构进行计算.结果表明:Co元素掺杂量x应控制在0-0.05之间；β-FeSi2的费米面位于价带顶,其电阻率随温度升高而降低,为非简并半导体；Co掺杂后费米面进入导带底,使其成为n型简并半导体,电阻率较掺杂前大幅度降低；本实验条件下,热电性能检测发现,当x=0.03,温度873 K时,试样的功率因子达到最大值为60μW·m-1·K-2.
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