Thibault Sohier^1*, Pedro M. M. C. de Melo^2*, Zeila Zanolli^2*, Matthieu Jean Verstraete^3*

1 Laboratoire Charles Coulomb (L2C), Université de Montpellier, CNRS, Montpellier, France

2 Chemistry Department, Debye Institute for Nanomaterials Science, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands

3 nanomat/Q-mat/CESAM and Department of Physics, Université de Liège, B-4000 Sart Tilman, Liège, Belgium

* Corresponding authors emails: thibault.sohier@umontpellier.fr, p.m.monteirocamposdemelo@uu.nl, z.zanolli@uu.nl, Matthieu.Verstraete@uliege.be

DOI10.24435/materialscloud:er-mz [version v1]

Publication date: Dec 22, 2022

How to cite this record

Thibault Sohier, Pedro M. M. C. de Melo, Zeila Zanolli, Matthieu Jean Verstraete, The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides, Materials Cloud Archive 2022.178 (2022), doi: 10.24435/materialscloud:er-mz.

Description

The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a complex, spin-textured and multi-valley electronic landscape. The relative positions of the valleys are critical, yet they are sensitive to external parameters and very difficult to determine directly. We propose a first-principles model as a function of valley positions to calculate carrier mobility and Kerr rotation angles, and apply it to MoS₂, WS₂, MoSe₂, and WSe₂. The model brings valuable insights, as well as quantitative predictions of macroscopic properties for a wide range of carrier density. The doping-dependant mobility displays a characteristic peak, the height depending on the position of the valleys. In parallel, the Kerr rotation signal is enhanced when same spin-valleys are aligned, and quenched when opposite spin-valleys are populated. We provide guidelines to optimize and correlate these quantities with respect to experimental parameters, as well as the theoretical support for in situ characterization of the valley positions. The dataset contains the necessary data, a jupyter notebook, a supporting python library, and a small app with a simple user interface to reproduce the results.

Materials Cloud sections using this data

Files

File name	Size	Description
transport-TMDs.zip MD5md5:db73ee960b73dc377d9400abff741ea2	61.0 MiB	The data is contained in the database folder in numpy and hdf5 arrays. A jupyter notebook and a supporting python library are provided to extract and post-process the data. Alternatively, a small browser-based python app with a simple user interface is also provided to generate results with no coding.

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

Keywords

2D materials electron-phonon coupling transport Kerr angle