Electronic properties of several two dimensional halides from ab initio calculations

A1 Originalartikel i en vetenskaplig tidskrift (referentgranskad)

Interna författare/redaktörer

Publikationens författare: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Publiceringsår: 2019
Tidskrift: Beilstein Journal of Nanotechnology
Volym: 10
Artikelns första sida, sidnummer: 823
Artikelns sista sida, sidnummer: 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.


Senast uppdaterad 2020-20-09 vid 06:32