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

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)
24 Downloads (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.

Original languageUndefined/Unknown
Pages (from-to)823–832
JournalBeilstein Journal of Nanotechnology
Publication statusPublished - 2019
MoE publication typeA1 Journal article-refereed

Cite this