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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Autores principales: Barhoumi, Mohamed, Abboud, Ali, Debbichi, Lamjed, Said, Moncef, Björkman, Torbjörn, Rocca, Dario, Lebègue, Sébastien
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2019
Materias:
Full Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6466728/
https://www.ncbi.nlm.nih.gov/pubmed/31019869
http://dx.doi.org/10.3762/bjnano.10.82
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author Barhoumi, Mohamed
Abboud, Ali
Debbichi, Lamjed
Said, Moncef
Björkman, Torbjörn
Rocca, Dario
Lebègue, Sébastien
author_facet Barhoumi, Mohamed
Abboud, Ali
Debbichi, Lamjed
Said, Moncef
Björkman, Torbjörn
Rocca, Dario
Lebègue, Sébastien
author_sort Barhoumi, Mohamed
collection PubMed
description 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.
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spelling pubmed-64667282019-04-24 Electronic properties of several two dimensional halides from ab initio calculations Barhoumi, Mohamed Abboud, Ali Debbichi, Lamjed Said, Moncef Björkman, Torbjörn Rocca, Dario Lebègue, Sébastien Beilstein J Nanotechnol Full Research Paper 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. Beilstein-Institut 2019-04-03 /pmc/articles/PMC6466728/ /pubmed/31019869 http://dx.doi.org/10.3762/bjnano.10.82 Text en Copyright © 2019, Barhoumi et al. https://creativecommons.org/licenses/by/4.0https://www.beilstein-journals.org/bjnano/termsThis is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0). Please note that the reuse, redistribution and reproduction in particular requires that the authors and source are credited. The license is subject to the Beilstein Journal of Nanotechnology terms and conditions: (https://www.beilstein-journals.org/bjnano/terms)
spellingShingle Full Research Paper
Barhoumi, Mohamed
Abboud, Ali
Debbichi, Lamjed
Said, Moncef
Björkman, Torbjörn
Rocca, Dario
Lebègue, Sébastien
Electronic properties of several two dimensional halides from ab initio calculations
title Electronic properties of several two dimensional halides from ab initio calculations
title_full Electronic properties of several two dimensional halides from ab initio calculations
title_fullStr Electronic properties of several two dimensional halides from ab initio calculations
title_full_unstemmed Electronic properties of several two dimensional halides from ab initio calculations
title_short Electronic properties of several two dimensional halides from ab initio calculations
title_sort electronic properties of several two dimensional halides from ab initio calculations
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6466728/
https://www.ncbi.nlm.nih.gov/pubmed/31019869
http://dx.doi.org/10.3762/bjnano.10.82
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