First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors
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. 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. Wemore »
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1371451
- Grant/Contract Number:
- SC0001299; FG02-09ER46577
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Semiconductor Science and Technology
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 4; Journal ID: ISSN 0268-1242
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; mobility; Seebeck coefficient; thermal conductivity; semiconductor; scattering mechanism; mean free path; accumulated contribution
Citation Formats
Zhou, Jiawei, Liao, Bolin, and Chen, Gang. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors. United States: N. p., 2016.
Web. doi:10.1088/0268-1242/31/4/043001.
Zhou, Jiawei, Liao, Bolin, & Chen, Gang. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors. United States. https://doi.org/10.1088/0268-1242/31/4/043001
Zhou, Jiawei, Liao, Bolin, and Chen, Gang. Mon .
"First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors". United States. https://doi.org/10.1088/0268-1242/31/4/043001. https://www.osti.gov/servlets/purl/1371451.
@article{osti_1371451,
title = {First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors},
author = {Zhou, Jiawei and Liao, Bolin and Chen, Gang},
abstractNote = {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. 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.},
doi = {10.1088/0268-1242/31/4/043001},
journal = {Semiconductor Science and Technology},
number = 4,
volume = 31,
place = {United States},
year = {Mon Mar 07 00:00:00 EST 2016},
month = {Mon Mar 07 00:00:00 EST 2016}
}
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