First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors
Name
Topical Review - manuscript.pdf
Size
1.6 MB
Format
Adobe PDF
Checksum (MD5)
0a975f901903084d69116261c6ff446e
Author(s)
Zhou, Jiawei
Liao, Bolin
Chen, Gang
Date Issued
March 2016
Journal
Semiconductor Science and Technology
Publisher
IOP Publishing
Citation
Zhou, Jiawei, Bolin Liao, and Gang Chen. “First-Principles Calculations of Thermal, Electrical, and Thermoelectric Transport Properties of Semiconductors.” Semiconductor Science and Technology 31.4 (2016): 043001.
Version
Original manuscript
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1088/0268-1242/31/4/043001
