论文标题
过渡金属型Si-GE合金中的电子密度的第一原理计算
First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si-Ge alloys
论文作者
论文摘要
在纳米结构的Fe型Si-GE合金中，已经报告了高$ ZT $值和大型Seebeck系数。在这项工作中，掺杂型Si-GE系统中的大型Seebeck系数是根据状态的计算电子密度进行定性复制的，其中混合功能性HSE06用于交换函数，以及特殊的准飞机结构（SQS）用于无序的原子型均配置。此外，通过用Mn，Co，Ni，Cu，Zn和Au等其他过渡金属替换FE，探索了在Si-GE合金系统中产生更大的锯齿系数的更好的掺杂剂。
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.
