Electronic properties of several two dimensional halides from ab initio calculations

Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

18 Citeringar (Scopus)
17 Nedladdningar (Pure)


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.

Sidor (från-till)823–832
TidskriftBeilstein Journal of Nanotechnology
StatusPublicerad - 2019
MoE-publikationstypA1 Tidskriftsartikel-refererad

Citera det här