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Profiling novel high-conductivity 2D semiconductors

Thibault Sohier1,2*, Marco Gibertini3,4,2*, Nicola Marzari2*

1 nanomat/QMAT/CESAM and European Theoretical Spectroscopy Facility, University of Liege (Uliege), BE-4000 Liège, Belgium

2 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

3 Dipartimento di Fisica Informatica e Matematica, Università di Modena e Reggio Emilia, Via Campi 213/a, I-41125 Modena, Italy

4 Department of Quantum Matter Physics, University of Geneva, CH-1211 Geneva, Switzerland

* Corresponding authors emails: thibault.sohier@gmail.com, gibertini@unimore.it, nicola.marzari@epfl.ch
DOI10.24435/materialscloud:fr-r0 [version v1]

Publication date: Jul 31, 2020

How to cite this record

Thibault Sohier, Marco Gibertini, Nicola Marzari, Profiling novel high-conductivity 2D semiconductors, Materials Cloud Archive 2020.87 (2020), doi: 10.24435/materialscloud:fr-r0.

Description

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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Files

File name Size Description
README.txt
MD5md5:7e84f4e159e777813ddf2bb6ad5776c8
404 Bytes README
Notebook_and_library.zip
MD5md5:6b0eef25950c344e7aa2604c581fbbf0
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
10.7 MiB AiiDA database: bands for all materials
HiCond_AuIh.aiida
MD5md5:d5e4cc62c5c324b808531e547034bcae
56.7 MiB AiiDA database: electron-phonon calculations for AuI
HiCond_AlLiTe2e.aiida
MD5md5:a1fb9d3023e7b7807cc6ced8fd2780c4
2.3 GiB AiiDA database: electron-phonon calculations for AlLiTe2
HiCond_ClGaTeh.aiida
MD5md5:6986b4182510b562a9042842bd3c1e3a
73.3 MiB AiiDA database: electron-phonon calculations for ClGaTe
HiCond_InSee.aiida
MD5md5:ec01fc7513962cd7e5a5821364ad46fd
3.6 GiB AiiDA database: electron-phonon calculations for InSe
HiCond_BiClTee.aiida
MD5md5:dc00bb7c6cdede778e21ce061d637063
6.7 MiB AiiDA database: electron-phonon calculations for BiClTe
HiCond_Sb2SeTe2e.aiida
MD5md5:f17eab91451e1c098f0f395cad1de578
19.2 MiB AiiDA database: electron-phonon calculations for Sb2SeTe2
HiCond_Bi2SeTe2e.aiida
MD5md5:7f20fb283dae17047a8b45e739f982ed
23.5 MiB AiiDA database: electron-phonon calculations for Bi2SeTe2
HiCond_GaSee.aiida
MD5md5:99b82deaf338ca75889d9089b3b5e662
32.8 MiB AiiDA database: electron-phonon calculations for GaSe
HiCond_WSe2h.aiida
MD5md5:e1964162e7132763c015cc4b49dec616
1.1 GiB AiiDA database: electron-phonon calculations for WSe2
HiCond_P4h.aiida
MD5md5:94ee758a23222e0b4607e44234f6e2ba
5.2 GiB AiiDA database: electron-phonon calculations for Phosphorene
HiCond_Bi2Se3e.aiida
MD5md5:84c3685fd38b9b4221af87613cbdc932
1.8 GiB AiiDA database: electron-phonon calculations for Bi2Se3

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (arXiv preprint of paper associated with the data)
Preprint (Preprint manuscript of the paper associated with the data.)
Software (Small AiiDA plugin used to deal with phonon and electron-phonon calculations involved in computing the transport properties as in the associated paper.)
Software (Custom version of Quantum ESPRESSO (5.1), including small modifications to electron-phonon routines, to be used with the aiida-qe-epc plugin.)

Keywords

2D materials Transport Electron-phonon coupling PRACE MARVEL/DD3 SNSF

Version history:

2020.87 (version v1) [This version] Jul 31, 2020 DOI10.24435/materialscloud:fr-r0