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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Podrobná bibliografie
Hlavní autoři: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue
Médium: Článek
Jazyk:English
Vydáno: Beilstein-Institut 2019-04-01
Edice:Beilstein Journal of Nanotechnology
Témata:
density functional theory
electronic properties
halide monolayers
On-line přístup:https://doi.org/10.3762/bjnano.10.82

Internet

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

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