Electronic properties of several two dimensional halides from ab initio calculations

Electronic properties of several two dimensional halides from ab initio calculations

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...

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Bibliographic Details
Main Authors: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Format: Article
Language:English
Published: Beilstein-Institut 2019-04-01
Series:Beilstein Journal of Nanotechnology
Subjects:
density functional theory
electronic properties
halide monolayers
Online Access:https://doi.org/10.3762/bjnano.10.82

Internet

https://doi.org/10.3762/bjnano.10.82

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