Doping effects of various elements in the boron, carbon, and pnictogen groups on the electronic structure and electrical transport properties of SnSe were studied from first principles. It is identified that Sb and Bi induce significant resonant states near the conduction band minimum, and increase the delocalization of charge density in the out-of-plane direction. Our Boltzmann transport calculations further demonstrate that these doping effects on the electronic structure are related to the simultaneously improved Seebeck coefficient and electrical conductivity. Using the band unfolding technique, we analyze the resonant states in detail based on the effective band structures.

中文翻译：

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共振态和电荷离域在n型SnSe热电中增强的平面外电传输

从第一性原理出发，研究了硼，碳和光子基团中各种元素的掺杂对SnSe电子结构和电输运性能的影响。可以确定的是，Sb和Bi会在导带最小值附近感应出明显的谐振状态，并增加面外方向上电荷密度的离域化。我们的玻尔兹曼输运计算进一步证明，这些掺杂对电子结构的影响与同时提高的塞贝克系数和电导率有关。使用能带展开技术，我们基于有效能带结构详细分析了共振态。