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

doi:10.3762/bjnano.10.82

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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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.

Original language	Undefined/Unknown
Pages (from-to)	823–832
Journal	Beilstein Journal of Nanotechnology
Volume	10
DOIs	https://doi.org/10.3762/bjnano.10.82
Publication status	Published - 2019
MoE publication type	A1 Journal article-refereed

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10.3762/bjnano.10.82

2190-4286-10-82.pdf

Cite this

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title = "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.",

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T1 - Electronic properties of several two dimensional halides from ab initio calculations

AU - Barhoumi, Mohamed

AU - Abboud, Ali

AU - Debbichi, Lamjed

AU - Said, Moncef

AU - Björkman, Torbjörn

AU - Rocca, Dario

AU - Lebègue, Sébastien

N1 - Fysik

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

U2 - 10.3762/bjnano.10.82

DO - 10.3762/bjnano.10.82

M3 - Artikel

SN - 2190-4286

VL - 10

SP - 823

EP - 832

JO - Beilstein Journal of Nanotechnology

JF - Beilstein Journal of Nanotechnology

ER -