Multiscale modelling of charged impurities in two-dimensional materials
File(s)
Accepted version
Author(s)
Lischner, J
Type
Journal Article
Abstract
Charged impurities influence functional properties of two-dimensional materials and a detailed theoretical understanding of charged defects is required to enable a rational design of defect-engineered nanomaterials for applications in ultrathin devices. To achieve this goal, we have developed multiscale approaches that combine atomistic first-principles theories, such as density-functional theory, with coarse-grained continuum models, such as effective mass models. This allows us to model large supercells which are required to accurately describe the slow decay of the screened defect potential and the defect-induced changes in the electronic properties of the two-dimensional host material. I will describe the results of our multiscale calculations for charged defects in doped graphene and in transition-metal dichalcogenide monolayers which have revealed novel mechanisms for controlling and tuning the electronic structure of two-dimensional materials.
Date Issued
2019-04-01
Date Acceptance
2019-01-09
Citation
Computational Materials Science, 2019, 160, pp.368-373
ISSN
0927-0256
Publisher
Elsevier
Start Page
368
End Page
373
Journal / Book Title
Computational Materials Science
Volume
160
Copyright Statement
© 2019 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Subjects
0912 Materials Engineering
0204 Condensed Matter Physics
Materials
Publication Status
Published
Date Publish Online
2019-01-25