Publication date: Jul 31, 2020
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field effects. Using state-of-the-art density-functional perturbation theory and Boltzmann transport equation, we discuss 11 monolayers with outstanding transport properties. These materials are selected from a computational database of exfoliable materials providing monolayers that are dynamically stable and that do not have more than 6 atoms per unit cell. We first analyze electron-phonon scattering in two well-known systems: electron-doped InSe and hole-doped phosphorene. Both are single-valley systems with weak electron-phonon interactions, but they represent two distinct pathways to fast transport: a steep and deep isotropic valley for the former and strongly anisotropic electron-phonon physics for the latter. We identify similar features in the database and compute the conductivities of the relevant monolayers. This process yields several high-conductivity materials, some of them only very recently emerging in the literature (GaSe, Bi₂SeTe₂, Bi₂Se₃, Sb₂SeTe₂), others never discussed in this context (AlLiTe₂, BiClTe, ClGaTe, AuI). Comparing these 11 monolayers in detail, we discuss how the strength and angular dependency of the electron-phonon scattering drives key differences in the transport performance of materials despite similar valley structure. We also discuss the high conductivity of hole-doped WSe₂, and how this case study shows the limitations of a selection process that would be based on band properties alone. In this entry we provide the AiiDA database with the calculations of phonons and electron-phonon interactions for the 11 materials, along with the python library to collect and visualise the data, solve the Botzmann transport equation, and launch the same workflows for other 2D materials. To guide the reader, we include a Jupyter notebook showing how to extract the data, use the basic functionalities of the library, and regenerate the plots included in the associated paper.
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File name | Size | Description |
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README.txt
MD5md5:7e84f4e159e777813ddf2bb6ad5776c8
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404 Bytes | README |
Notebook_and_library.zip
MD5md5:6b0eef25950c344e7aa2604c581fbbf0
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32.7 KiB | The transport library and a Jupyter notebook showing how to collect the data, visualise it, solve the Boltzmann transport equation, and launch new transport workflows. |
HiCond_bands_calculations.aiida
MD5md5:4551921c10e921bf39e7363e763c0667
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
|
10.7 MiB | AiiDA database: bands for all materials |
HiCond_AuIh.aiida
MD5md5:d5e4cc62c5c324b808531e547034bcae
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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56.7 MiB | AiiDA database: electron-phonon calculations for AuI |
HiCond_AlLiTe2e.aiida
MD5md5:a1fb9d3023e7b7807cc6ced8fd2780c4
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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2.3 GiB | AiiDA database: electron-phonon calculations for AlLiTe2 |
HiCond_ClGaTeh.aiida
MD5md5:6986b4182510b562a9042842bd3c1e3a
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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73.3 MiB | AiiDA database: electron-phonon calculations for ClGaTe |
HiCond_InSee.aiida
MD5md5:ec01fc7513962cd7e5a5821364ad46fd
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
|
3.6 GiB | AiiDA database: electron-phonon calculations for InSe |
HiCond_BiClTee.aiida
MD5md5:dc00bb7c6cdede778e21ce061d637063
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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6.7 MiB | AiiDA database: electron-phonon calculations for BiClTe |
HiCond_Sb2SeTe2e.aiida
MD5md5:f17eab91451e1c098f0f395cad1de578
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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19.2 MiB | AiiDA database: electron-phonon calculations for Sb2SeTe2 |
HiCond_Bi2SeTe2e.aiida
MD5md5:7f20fb283dae17047a8b45e739f982ed
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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23.5 MiB | AiiDA database: electron-phonon calculations for Bi2SeTe2 |
HiCond_GaSee.aiida
MD5md5:99b82deaf338ca75889d9089b3b5e662
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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32.8 MiB | AiiDA database: electron-phonon calculations for GaSe |
HiCond_WSe2h.aiida
MD5md5:e1964162e7132763c015cc4b49dec616
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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1.1 GiB | AiiDA database: electron-phonon calculations for WSe2 |
HiCond_P4h.aiida
MD5md5:94ee758a23222e0b4607e44234f6e2ba
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
|
5.2 GiB | AiiDA database: electron-phonon calculations for Phosphorene |
HiCond_Bi2Se3e.aiida
MD5md5:84c3685fd38b9b4221af87613cbdc932
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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1.8 GiB | AiiDA database: electron-phonon calculations for Bi2Se3 |
2020.87 (version v1) [This version] | Jul 31, 2020 | DOI10.24435/materialscloud:fr-r0 |