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research article

Mobility of two-dimensional materials from first principles in an accurate and automated framework

Sohier, Thibault  
•
Campi, Davide  
•
Marzari, Nicola  
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November 29, 2018
Physical Review Materials

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the third direction. The materials are charged by field effect via planar countercharges. In this approach, we obtain electron-phonon matrix elements in which dimensionality and doping effects are inherently accounted for, without the need for post-processing corrections. This treatment highlights some unexpected consequences, such as an increase of electron-phonon coupling with doping in transition-metal dichalcogenides. We use symmetries extensively and identify pockets of relevant electronic states to minimize the number of electron-phonon interactions to compute; the integrodifferential Boltzmann transport equation is then linearized and solved beyond the relaxation-time approximation. We apply the entire protocol to a set of much studied materials with diverse electronic and vibrational band structures: electrondoped MoS2, WS2, WSe2, phosphorene, arsenene, and hole-doped phosphorene. Among these, hole-doped phosphorene is found to have the highest mobility, with a room temperature value around 600 cm(2) V-1 s(-1). Last, we identify the factors that affect most phonon-limited mobilities, such as the number and the anisotropy of electron and hole pockets, to provide a broader understanding of the driving forces behind high mobilities in two-dimensional materials.

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Type
research article
DOI
10.1103/PhysRevMaterials.2.114010
Web of Science ID

WOS:000451590700002

Author(s)
Sohier, Thibault  
Campi, Davide  
Marzari, Nicola  
Gibertini, Marco  
Date Issued

2018-11-29

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

2

Issue

11

Article Number

114010

Subjects

Materials Science, Multidisciplinary

•

Materials Science

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electron-phonon interactions

•

field-effect transistors

•

transport

•

pseudopotentials

•

semiconductors

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approximation

•

performance

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transition

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breakdown

•

layers

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
December 13, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/151944
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