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Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors

Jiaqi Zhou1*, Samuel Poncé2, Jean-Christophe Charlier1

1 Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain (UCLouvain), B-1348, Louvain-la-Neuve, Belgium

2 European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain (UCLouvain), B-1348, Louvain-la-Neuve, Belgium

* Corresponding authors emails: jiaqi.zhou@uclouvain.be
DOI10.24435/materialscloud:th-te [version v2]

Publication date: Sep 17, 2024

How to cite this record

Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier, Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors, Materials Cloud Archive 2024.137 (2024), https://doi.org/10.24435/materialscloud:th-te

Description

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using state-of-the-art ab initio calculations. However, various factors impact the computational accuracy, leading to contradictory estimations for the mobility. In this work, targeting accurate and efficient ab initio calculations, transport properties in III-V monolayers are reported using the Boltzmann transport equation, and the influences of pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC) on mobilities are systematically investigated. Our findings are as follows: (1) The inclusion of semi-core states in pseudopotentials is important to obtain accurate calculations. (2) The variations induced by dynamical quadrupole and Berry connection when treating long range fields can be respectively 40% and 10%. (3) The impact of SOC can reach up to 100% for materials with multi-peak bands. Importantly, although SOC notably modifies the electronic wavefunctions, it negligibly impacts the dynamical matrices and scattering potential variations. As a result, the combination of fully-relativistic electron calculation and scalar-relativistic phonon calculation can strike a good balance between accuracy and cost. This work compares computational methodologies, providing guidelines for accurate and efficient calculations of mobilities in 2D semiconductors.

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Keywords

electron-phonon coupling 2D materials transport

Version history:

2024.137 (version v2) [This version] Sep 17, 2024 DOI10.24435/materialscloud:th-te
2024.86 (version v1) Jun 13, 2024 DOI10.24435/materialscloud:31-ff