Electronic properties of several two dimensional halides from ab initio calculations

A1 Journal article (refereed)

Internal Authors/Editors

Publication Details

List of Authors: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Publication year: 2019
Journal: Beilstein Journal of Nanotechnology
Volume number: 10
Start page: 823
End page: 832


Using density functional theory, we study the electronic properties of
several halide monolayers. We show that their electronic bandgaps, as
obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV
and that their phonon spectra are dynamically stable. Additionally, we
show that under an external electric field some of these systems exhibit
a semiconductor-to-metal transition.


Last updated on 2020-21-01 at 02:05