Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N28: Computational Design, Understanding and Discovery of Novel Materials V
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Jorge Munoz, University of Texas at El Paso
Abstract: N28.00002 : Novel high-mobility candidates from the Materials Cloud 2D database
12:06 PM–12:18 PM
Presenter:
Norma Rivano
(THEOS, EPFL; NCCR, MARVEL)
Authors:
Norma Rivano
(THEOS, EPFL; NCCR, MARVEL)
Thibault Sohier
(Université de Montpellier, CNRS)
Giovanni Pizzi
(THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut)
Nicola Marzari
(THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut)
Here, we focus on phonon-limited charge transport in gated 2D semiconductors to identify high mobility candidates. We improve and extend a previous study [1] exploring the expanded version of our curated portfolio of 2D structures (https://www.materialscloud.org/discover/2dstructures/). This gives us 1205 novel easily exfoliable candidates, from which we select 42 semiconductors. We combine density-functional perturbation theory - accounting for dimensionality (2D boundary conditions) and electrostatic doping - with Boltzmann transport beyond the relaxation-time approximation. Special attention is dedicated to the role of dimensionality and doping in driving electron-phonon interactions. We discuss the most interesting candidates, and the entire discovery workflow powered by the AiiDA materials informatics infrastructure.
[1] T. Sohier et al., 2D Mater. 8, 1015025 (2021).
*SNSF, NCCR MARVEL
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