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Ab initio mobility of single-layer MoS2 and WS2: comparison to experiments and impact on the device characteristics

Youseung Lee1*, Sara Fiore1, Mathieu Luisier1

1 Integrated Systems Laboratory, ETH Zürich, 8092 Zürich, Switzerland

* Corresponding authors emails: youslee@iis.ee.ethz.ch
DOI10.24435/materialscloud:br-16 [version v1]

Publication date: Oct 21, 2020

How to cite this record

Youseung Lee, Sara Fiore, Mathieu Luisier, Ab initio mobility of single-layer MoS2 and WS2: comparison to experiments and impact on the device characteristics, Materials Cloud Archive 2020.126 (2020), doi: 10.24435/materialscloud:br-16.


We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate monolayer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted from experiments. Electron-phonon, charged impurity, and surface optical phonon scattering are taken into account with all necessary parameters derived from ab initio calculations or measurements, except for the impurity concentration. The LBTE method is used to scale the scattering self-energies of NEGF, which only include local interactions. This ensures an accurate reproduction of the measured mobilities by NEGF. We then perform device simulations and demonstrate that the considered transistors operate far from their performance limit (from 50% for MoS2 to 60% for WS2). Higher quality materials and substrate engineering will be needed to improve the situation.

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File name Size Description
2.6 GiB Input files for the OMEN-LBTE v1.0 simulator (command files, Hamiltonian matrices expressed in a MLWF basis and stored as binary files, phonon frequency and displacement files) to reproduce the mobility and the device characteristics
692 Bytes README file


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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


MARVEL/DD3 SNSF 2-D material device simulation Ab initio LBTE Quantum Transport

Version history:

2020.126 (version v1) [This version] Oct 21, 2020 DOI10.24435/materialscloud:br-16