High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic density of states, where a hybrid functional, HSE06, is used for an exchange-correlation functional, as well as a special quasi-random structure (SQS) for a disordered atomic configuration. Furthermore, by replacing Fe with other transition metals, such as Mn, Co, Ni, Cu, Zn, and Au, a better dopant that produces a larger Seebeck coefficient in Si-Ge alloy systems is explored.

中文翻译：

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过渡金属掺杂硅锗合金电子态密度和塞贝克系数的第一性原理计算

在纳米结构的 Fe 掺杂 Si-Ge 合金中已经报道了高 $ZT$ 值和大塞贝克系数。在这项工作中，Fe 掺杂的 Si-Ge 系统中的大塞贝克系数从计算的电子态密度中定性地再现，其中混合泛函 HSE06 用于交换相关泛函，以及特殊的准无序原子配置的随机结构 (SQS)。此外，通过用其他过渡金属（例如 Mn、Co、Ni、Cu、Zn 和 Au）代替 Fe，探索了在 Si-Ge 合金系统中产生更大塞贝克系数的更好掺杂剂。