Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications

Jiajie Zhu, Alexander Chroneos, Udo Schwingenschlögl

Research output: Contribution to journalArticle

18 Citations (Scopus)
40 Downloads (Pure)

Abstract

Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g−1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.
Original languageEnglish
Pages (from-to)7272-7277
Number of pages6
JournalNanoscale
Volume8
DOIs
Publication statusPublished - Mar 2016

Fingerprint

Diffusion barriers
Magnesium Chloride
Sandwich structures
Electronic properties
Structural properties
Electrodes
Substrates
Lithium-ion batteries

Bibliographical note

This paper is not yet available on the repository

Cite this

Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications. / Zhu, Jiajie; Chroneos, Alexander; Schwingenschlögl, Udo.

In: Nanoscale, Vol. 8, 03.2016, p. 7272-7277.

Research output: Contribution to journalArticle

Zhu, Jiajie ; Chroneos, Alexander ; Schwingenschlögl, Udo. / Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications. In: Nanoscale. 2016 ; Vol. 8. pp. 7272-7277.
@article{cdfe51371ec84d3fa4c1143c09a0775b,
title = "Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications",
abstract = "Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g−1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.",
author = "Jiajie Zhu and Alexander Chroneos and Udo Schwingenschl{\"o}gl",
note = "This paper is not yet available on the repository",
year = "2016",
month = "3",
doi = "10.1039/C6NR00913A",
language = "English",
volume = "8",
pages = "7272--7277",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",

}

TY - JOUR

T1 - Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications

AU - Zhu, Jiajie

AU - Chroneos, Alexander

AU - Schwingenschlögl, Udo

N1 - This paper is not yet available on the repository

PY - 2016/3

Y1 - 2016/3

N2 - Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g−1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.

AB - Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g−1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.

U2 - 10.1039/C6NR00913A

DO - 10.1039/C6NR00913A

M3 - Article

VL - 8

SP - 7272

EP - 7277

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

ER -