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首页> 外文期刊>RSC Advances >Band structure engineering of multiple band degeneracy for enhanced thermoelectric power factors in MTe and MSe (M = Pb, Sn, Ge)
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Band structure engineering of multiple band degeneracy for enhanced thermoelectric power factors in MTe and MSe (M = Pb, Sn, Ge)

机译：MTE和MSE中增强热电电源因子的多频段退化的带结构工程（M = PB，SN，GE）

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摘要

The thermoelectric (TE) conversion efficiency is always limited by a low TE figure of merit (ZT). Improving ZT requires both a high power factor (PF) and a low thermal conductivity. So far, however, most efforts to improve ZT have been made by reducing the thermal conductivity rather than maximizing the PF. Recently, band engineering which can effectively solve the paradox between the density-of-states effective mass and carrier mobility, has been treated as an efficient approach to improve ZT by maximizing the PF. In this paper, based on first-principles and the Boltzmann transport theory, we calculate the electronic structure and thermoelectric properties of classical IV-VI semiconductors MTe and MSe (M = Pb, Sn, Ge). We find that band engineering of multiple band degeneracy induced by engineering the conduction bands near the Fermi level can increase the room temperature n-type PF around 3 to 8 times. The present work is useful in thermoelectrics and will attract more research interest in optimizing the TE performance by band engineering.
机译：热电（TE）转换效率总是受到优点（ZT）的低TE图的限制。改善ZT需要高功率因数（PF）和低导热率。然而，到目前为止，已经通过降低导热率而不是最大化PF来改善ZT的大多数努力。最近，可以有效地解决态度密度的有效质量和载流子迁移率之间的乐队工程已经被视为通过最大化PF来改善ZT的有效方法。本文基于第一原理和博尔兹曼运输理论，我们计算了经典IV-VI半导体MTE和MSE的电子结构和热电性能（M = PB，SN，GE）。我们发现，通过工程诱导的多频段退化的频段工程，传导条带附近的传导频段可以增加3至8次的室温n型PF。目前的工作在热电上有用，并将吸引更多的研究兴趣通过频带工程优化TE性能。

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