materialscloud:2020.106
Published September 8, 2020 | Version v1
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First-principles simulation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag

Creators

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

* Contact person

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).

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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