Dynamics of lithium ions on a silicene anode grown by vapor deposition using Morse and MEAM potentials

Authors

DOI:

https://doi.org/10.5902/2179460X86861

Keywords:

Silicene, Lithium-ion battery, Molecular dynamics

Abstract

Silicene, the silicon analogue of graphene, has been theoretically envisioned as a material with great potential applications, especially as an anode in lithium-ion batteries. However, the understanding of its behavior as an anode remains unclear, as research in this area is still in its preliminary phases. Furthermore, existing studies do not account for defects commonly found in silicene layers, which could potentially alter its behavior as an anode. Therefore, this study investigates the dynamics of Li ions on a defective silicene layer using molecular dynamics simulations and two distinct interatomic potentials: Morse and 2NN-MEAM. The results show that with both potentials, Li ions tend to position themselves in the middle of Si rings with six or more elements without significantly deforming the nearby lattice. However, the 2NN-MEAM potential causes severe deformation during Li diffusion on rings with five or less elements, making it impractical to investigate silicene as anode. In contrast, the Morse potential manages to maintain the silicene's structure. Nevertheless, during the insertion of Li ions into the anode’s channel, Si adatoms create barriers to Li diffusion, damaging the silicene structure. These results cast uncertainty upon the feasibility of employing silicene as anode.

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Author Biographies

Alexandre Melhorance Barboza, Universidade do Estado do Rio de Janeiro

Mechanical engineer with academic distinction Magna Laude and PhD in computational modeling (direct doctorate) from the State University of Rio do Janeiro (UERJ). He has knowledge in the area of molecular dynamics directed to nanocrystalline and two-dimensional materials, working mainly in the study of deformation mechanisms and thermomechanical properties using atomistic simulations with the LAMMPS code.

Luis César Rodríguez Aliaga, Universidade do Estado do Rio de Janeiro

Holds a bachelor's degree in Computer Science and Informatics from the Manuel Gonzales Prada Technological Institute (1995), a bachelor's degree in Physics from the National University of Trujillo - Peru (1999), a master's degree in Physics from the Federal University of São Carlos (2003), and a Ph.D. in Materials Science and Engineering from the Federal University of São Carlos (2007). Has experience in the field of ceramic physics with emphasis on superconductors, in Materials and Metallurgical Engineering, with emphasis on Amorphous and Nanocrystalline Materials, working mainly on the following topics: Metallic glasses, amorphization criteria, crystallization as well as in nuclear fuel physics, fission products, and neutron absorbers, Technological development of advanced meta-stable alloys and simulation in molecular dynamics.

 

Daiara Fernandes de Faria, Universidade do Estado do Rio de Janeiro

Is a Physics Professor at the Polytechnic Institute of the State University of Rio de Janeiro since 2015. Holds a Bachelor's degree (12/2008), a direct Ph.D. (01/2014), and a Postdoctoral degree (2014-2015) in Physics from the Federal Fluminense University. During her Ph.D., she participated in two sandwich Ph.D. internships, the first at Ohio University (2011-2012) and the second at Freie Universität Berlin (2013). Is engaged in research in Condensed Matter Physics. Is interested in computational simulation of electronic transport in materials. Investigates electronic properties of two-dimensional materials using Hamiltonian formalisms at the continuum and electronic scales.

Ivan Napoleão Bastos, Universidade do Estado do Rio de Janeiro

Graduated in Metallurgical Engineering from the Federal University of Rio de Janeiro (1991), Master's in Metallurgical and Materials Engineering from the Federal University of Rio de Janeiro (1994), and Ph.D. in Metallurgical and Materials Engineering from the Federal University of Rio de Janeiro (1999). Postdoctoral fellow at the Institut National Polytechnique de Grenoble - France. Full Professor at the State University of Rio de Janeiro. CNPq productivity researcher since 2008. Experience in Materials and Metallurgical Engineering, with emphasis on corrosion, mainly working on the following topics: corrosion, stainless steel, electrochemical techniques applied to corrosion, corrosion under mechanical stress. 

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Published

2024-11-04

How to Cite

Barboza, A. M., Aliaga, L. C. R., Faria, D. F. de, & Bastos, I. N. (2024). Dynamics of lithium ions on a silicene anode grown by vapor deposition using Morse and MEAM potentials. Ciência E Natura, 46(esp. 1), e86861. https://doi.org/10.5902/2179460X86861

Issue

Vol. 46 No. esp. 1 (2024): ERMAC e ENMC

Section

Special Edition 1

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