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Electronic properties of several two dimensional halides from ab initio calculations.

ABSTRACT: 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.

SUBMITTER: Barhoumi M

PROVIDER: S-EPMC6466728 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Electronic properties of several two dimensional halides from ab initio calculations.

Barhoumi Mohamed M Abboud Ali A Debbichi Lamjed L Said Moncef M Björkman Torbjörn T Rocca Dario D Lebègue Sébastien S

Beilstein journal of nanotechnology 20190403

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. ...[more]

PMID: 31019869

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