散射
各向异性
凝聚态物理
声子散射
热电效应
电子能带结构
电子
偏移量(计算机科学)
热电材料
带偏移量
电子结构
物理
声子
带隙
计算物理学
工程物理
价带
计算机科学
光学
量子力学
程序设计语言
作者
Evan Witkoske,Xufeng Wang,Mark Lundstrom,Vahid Askarpour,Jesse Maassen
摘要
Complex electronic band structures, with multiple valleys or bands at the same or similar energies, can be beneficial for thermoelectric performance, but the advantages can be offset by inter-valley and inter-band scattering. In this paper, we demonstrate how first-principles band structures coupled with recently developed techniques for rigorous simulation of electron-phonon scattering provide the capabilities to realistically assess the benefits and trade-offs associated with these materials. We illustrate the approach using n-type silicon as a model material and show that intervalley scattering is strong. This example shows that the convergence of valleys and bands can improve thermoelectric performance, but the magnitude of the improvement depends sensitively on the relative strengths of intra- and inter-valley electron scattering. Because anisotropy of the band structure also plays an important role, a measure of the benefit of band anisotropy in the presence of strong intervalley scattering is presented.
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