Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates

Konstantina Papadopoulou; Alexander Chroneos; Stavros Christopoulos

doi:10.1142/S0217984924501719

Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates

Konstantina Papadopoulou
, Alexander Chroneos
, Stavros Christopoulos

University of Exeter
University of Thessaly
Imperial College London
University of Huddersfield

Research output: Contribution to journal › Article › peer-review

114 Downloads (Pure)

Abstract

Using the BVS method, we calculate Li-ion pathways and diffusion barriers in the interface between silicene and MgCl2, MgBr2 and MgI2 substrates and we show that the results are in good agreement with the previously published DFT studies. In addition, we showcase that BVS does not need the exact crystal structure as we examine different initial positions for the Li ion and different interface heights without affecting the calculated BVSE
. Furthermore, we show that surface diffusion BVS calculations can be used to roughly optimize the interface, thus completely foregoing DFT geometry optimization calculations. Here, we propose that BVS can substitute DFT as a quick filter when searching for low migration barriers in silicene-based materials, providing good enough accuracy.

Original language	English
Article number	2450171
Number of pages	5
Journal	Modern Physics Letters B
Volume	38
Issue number	20
Early online date	8 Jan 2024
DOIs	https://doi.org/10.1142/S0217984924501719
Publication status	Published - 20 Jul 2024

Bibliographical note

This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it.
Creative Commons Attribution 4.0 International (CC BY 4.0) licence

Funder

The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation

Funding

The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation

Funders
Lloyd’s Register Foundation

Keywords

bond valence sum
conductive pathways
Li diffusion
energy barrier
silicene

Access to Document

10.1142/S0217984924501719

Christopoulos2024AAMAccepted author manuscript, 1.72 MB

Cite this

@article{12162c80a520490989c07083194f83da,

title = "Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates",

abstract = "Using the BVS method, we calculate Li-ion pathways and diffusion barriers in the interface between silicene and MgCl2, MgBr2 and MgI2 substrates and we show that the results are in good agreement with the previously published DFT studies. In addition, we showcase that BVS does not need the exact crystal structure as we examine different initial positions for the Li ion and different interface heights without affecting the calculated BVSE . Furthermore, we show that surface diffusion BVS calculations can be used to roughly optimize the interface, thus completely foregoing DFT geometry optimization calculations. Here, we propose that BVS can substitute DFT as a quick filter when searching for low migration barriers in silicene-based materials, providing good enough accuracy.",

keywords = "bond valence sum, conductive pathways, Li diffusion, energy barrier, silicene",

author = "Konstantina Papadopoulou and Alexander Chroneos and Stavros Christopoulos",

note = "This document is the author{\textquoteright}s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it. Creative Commons Attribution 4.0 International (CC BY 4.0) licence",

year = "2024",

month = jul,

day = "20",

doi = "10.1142/S0217984924501719",

language = "English",

volume = "38",

journal = "Modern Physics Letters B",

issn = "0217-9849",

publisher = "World Scientific",

number = "20",

}

TY - JOUR

T1 - Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates

AU - Papadopoulou, Konstantina

AU - Chroneos, Alexander

AU - Christopoulos, Stavros

N1 - This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it. Creative Commons Attribution 4.0 International (CC BY 4.0) licence

PY - 2024/7/20

Y1 - 2024/7/20

N2 - Using the BVS method, we calculate Li-ion pathways and diffusion barriers in the interface between silicene and MgCl2, MgBr2 and MgI2 substrates and we show that the results are in good agreement with the previously published DFT studies. In addition, we showcase that BVS does not need the exact crystal structure as we examine different initial positions for the Li ion and different interface heights without affecting the calculated BVSE . Furthermore, we show that surface diffusion BVS calculations can be used to roughly optimize the interface, thus completely foregoing DFT geometry optimization calculations. Here, we propose that BVS can substitute DFT as a quick filter when searching for low migration barriers in silicene-based materials, providing good enough accuracy.

AB - Using the BVS method, we calculate Li-ion pathways and diffusion barriers in the interface between silicene and MgCl2, MgBr2 and MgI2 substrates and we show that the results are in good agreement with the previously published DFT studies. In addition, we showcase that BVS does not need the exact crystal structure as we examine different initial positions for the Li ion and different interface heights without affecting the calculated BVSE . Furthermore, we show that surface diffusion BVS calculations can be used to roughly optimize the interface, thus completely foregoing DFT geometry optimization calculations. Here, we propose that BVS can substitute DFT as a quick filter when searching for low migration barriers in silicene-based materials, providing good enough accuracy.

KW - bond valence sum

KW - conductive pathways

KW - Li diffusion

KW - energy barrier

KW - silicene

UR - https://www.scopus.com/pages/publications/85182223620

U2 - 10.1142/S0217984924501719

DO - 10.1142/S0217984924501719

M3 - Article

SN - 0217-9849

VL - 38

JO - Modern Physics Letters B

JF - Modern Physics Letters B

IS - 20

M1 - 2450171

ER -

Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates

Abstract

Bibliographical note

Funder

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this