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

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    6 Sitaatiot (Scopus)
    8 Lataukset (Pure)

    Abstrakti

    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.

    AlkuperäiskieliEi tiedossa
    Sivut823–832
    JulkaisuBeilstein Journal of Nanotechnology
    Vuosikerta10
    DOI - pysyväislinkit
    TilaJulkaistu - 2019
    OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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