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

    6 Citeringar (Scopus)
    8 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

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