Imperial College London
Portrait Picture

ProfessorJohannesLischner

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
//

Contact

 

+44 (0)20 7594 9949j.lischner

 
 
//

Location

 

342Bessemer BuildingSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Lischner:2019:10.1016/j.commatsci.2019.01.012,
author = {Lischner, J},
doi = {10.1016/j.commatsci.2019.01.012},
journal = {Computational Materials Science},
pages = {368--373},
title = {Multiscale modelling of charged impurities in two-dimensional materials},
url = {http://dx.doi.org/10.1016/j.commatsci.2019.01.012},
volume = {160},
year = {2019}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Lischner,J
DO  - 10.1016/j.commatsci.2019.01.012
EP  - 373
PY  - 2019///
SN  - 0927-0256
SP  - 368
TI  - Multiscale modelling of charged impurities in two-dimensional materials
T2  - Computational Materials Science
UR  - http://dx.doi.org/10.1016/j.commatsci.2019.01.012
UR  - http://hdl.handle.net/10044/1/67832
VL  - 160
ER  -
Download