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First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

机译:半导体热,电和热电传输特性的第一性原理计算

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The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. In this review we focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids-electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.
机译:半导体的传输特性是许多固态设备(晶体管,数据存储,热电冷却和发电设备等)性能的关键。了解运输细节可以使材料设计具有更好的性能。近年来,基于第一性原理计算的仿真工具得到了很大的改进,能够准确地获得材料的基本基态特性(例如能带结构和声子色散)。因此,已经开发了用于从头算的方法来计算传输性质的方法。在这篇综述中,我们着重介绍半导体的热,电和热电传输特性,它们代表了固体电子自由度和晶格自由度两个自由度的基本传输特性。从耦合的电子声子玻耳兹曼输运方程开始,我们说明了改变输运特征的不同散射机制,并回顾了解决输运方程的第一性原理。然后,我们介绍半导体热和电传输特性的第一性原理结果。根据不同的散射机制将讨论分组,包括声子-声子散射,平衡电子的声子散射,平衡声子的载流子散射,极性光学声子的载流子散射,杂质,合金化和掺杂引起的散射以及声子拖曳效应。我们展示了第一性原理方法如何使人们能够以前所未有的细节研究传输特性,并为电子和声子传输提供新的见解。适当时会提及仿真的当前状态,并讨论一些未来的方向。

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