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First-principles simulation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag

Jiawei Zhou1, Te-Huan Liu1, Qichen Song1, Qian Xu1, Zhiwei Ding1, Bolin Liao1, Gang Chen1*

1 Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

* Corresponding authors emails: nano-epw@mit.edu
DOI10.24435/materialscloud:5a-7s [version v1]

Publication date: Sep 08, 2020

How to cite this record

Jiawei Zhou, Te-Huan Liu, Qichen Song, Qian Xu, Zhiwei Ding, Bolin Liao, Gang Chen, First-principles simulation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag, Materials Cloud Archive 2020.106 (2020), doi: 10.24435/materialscloud:5a-7s.

Description

We publish our code for electron transport and thermoelectric property calculations in solid state materials. This code is modified based on the EPW v4 code, originally from the open-source Quantum ESPRESSO suite (version 5.4.0), and is released under GNU General Public License. The original EPW v4 is developed by S. Poncé, E.R. Margine, C. Verdi, and, F. Giustino, initially released inside Quantum ESPRESSO in 2016. This modified version is dedicated to the simulation of electron-phonon transport properties in quantum materials. Specifically, it calculates the electron-phonon and electron-defect scattering rates and uses them as inputs in Boltzmann transport equation to obtain transport properties (e.g. electrical conductivity, mobility, Seebeck coefficient, thermoelectric power factor, and electronic thermal conductivity).

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
EPW-code.zip
MD5md5:e362240d1b141e8d18b358b2363a6860
1.4 GiB The compressed code package, including source codes, example files, a documentation file, and a license file.

License

Files and data are licensed under the terms of the following license: GNU General Public License v3.0 only. Note: This code is released under the GNU General Public License v2. The GNU General Public License v3 is chosen from the license menu due to the limited license types during submission.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Website (Code repository at GitHub)
Code repository at GitHub
Journal reference (Paper in which the method is described and applied to study thermoelectric materials)
J. Zhou, H. Zhu, T.-H. Liu, Q. Song, R. He, J. Mao, Z. Liu, W. Ren, B. Liao, D.J. Singh, Z. Ren, G. Chen, Nature Communications, 9, 1721 (2018) doi:10.1038/s41467-018-03866-w
Journal reference (Paper in which the method is applied to study thermoelectric materials with strong spin-orbit coupling.)
T.-H. Liu, J. Zhou, M. Li, Z. Ding, Q. Song, B. Liao, L. Fu, and G. Chen, Proceedings of National Academy of Sciences, 115, 879 (2018) doi:10.1073/pnas.1715477115
Journal reference (Paper in which the method is described and applied to study materials with strong polar optical phonon scattering.)
T.-H. Liu, J. Zhou, B. Liao, D.J. Singh, and G. Chen, Physical Review B, 95, 075206 (2017) doi:10.1103/PhysRevB.95.075206
Journal reference (Paper in which the method is described to study materials with strong phonon drag effect.)
J. Zhou, B. Liao, B. Qiu, S. Huberman, K. Esfarjani, M.S. Dresselhaus and G. Chen, Proceedings of National Academy of Sciences USA, 112, 14777 (2015) doi:10.1073/pnas.1512328112

Keywords

First principles simulation Electron transport Thermoelectric material

Version history:

2020.106 (version v1) [This version] Sep 08, 2020 DOI10.24435/materialscloud:5a-7s