Valley-Engineering Mobilities in Two-Dimensional Materials

Authors: Thibault Sohier1*, Davide Campi1, Nicola Marzari1, Marco Gibertini1, Giovanni Pizzi1*

  1. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fedérale de Lausanne, CH-1015 Lausanne, Switzerland
  • Corresponding authors emails: thibault.sohier@gmail.com, giovanni.pizzi@epfl.ch

DOI10.24435/materialscloud:2019.0075/v2 (version v2, submitted on 04 November 2019)

How to cite this entry

Thibault Sohier, Davide Campi, Nicola Marzari, Marco Gibertini, Giovanni Pizzi, Valley-Engineering Mobilities in Two-Dimensional Materials, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0075/v2.

Description

Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by improving fabrication processes, the suppression of intrinsic scattering (driven, for example, by electron–phonon interactions) requires modification of the electronic or vibrational properties of the material. Because intervalley scattering critically affects mobilities, a powerful approach to enhance transport performance relies on engineering the valley structure. We show here the power of this strategy using uniaxial strain to lift degeneracies and suppress scattering into entire valleys, dramatically improving performance. This is shown in detail for arsenene, where a 2% strain stops scattering into four of the six valleys and leads to a 600% increase in mobility. The mechanism is general and can be applied to many other materials, including in particular the isostructural antimonene and blue phosphorene. In this entry we provide the AiiDA database with the calculation of the electron-phonon matrix elements for arsenene, both in the equilibrium and in the strained case, together with scripts to retrieve and plot them.

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Files

File name Size Description
README.md
MD5MD5: 004eebfb09acb5cebc5d3d0f8c3172a9
5.1 KiB Brief description of the content of the files in this entry
arsenene_EPC.aiida
MD5MD5: c9348306d646e45636d38fed497b3b90
15.2 GiB AiiDA export file including the electron-phonon data and their provenance (graph of all calculations that generated them including raw inputs and outputs)
plotting_tool.py
MD5MD5: 9bfe010fd8759999bb1f4810eb2e2647
4.0 KiB Scripts to collect and plot the electron-phonon data, after importing the AiiDA export file into an AiiDA instance
ValleyEngineeringPlotData.zip
MD5MD5: ab6df1a288c4bee925facadad8beff1c
678.4 KiB Raw data to reproduce all the plots of the main text of the associated paper

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

Keywords

MARVEL/DD3 2D materials electron−phonon scattering transport intervalley

Version history

04 November 2019 [This version]

29 October 2019