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

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.

Identifier
Source https://archive.materialscloud.org/record/2024.86
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2213
Provenance
Creator Zhou, Jiaqi; Poncé, Samuel; Charlier, Jean-Christophe
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering