Investigation for Optimum Site for Adsorption and Population Effect of Lithium on Silicene Monolayer-Reference-Cited by-同舟云学术

Investigation for Optimum Site for Adsorption and Population Effect of Lithium on Silicene Monolayer

Published:2024-07-11 Issue: Volume: Page:249-259
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Container-title:Advanced Materials and Nano Systems: Theory and Experiment (Part 3)
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Author:

Lalhumhima ¹,Lalmuanchhana ¹,Gurung Shivraj¹,Pachuau Lalrinthara¹,Vanchhawng Lalmuanpuia¹,Zodinmawia ²,Zuala Lalhriat¹

Affiliation:

1. Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India

2. Department of Physics, Mizoram University, Aizawl, Mizoram, India

Abstract

This investigation holds the search for optimum sites for Lithium on Silicene Monolayer, by studying the adsorption energy on putting the Lithium atom on different possible sites. The center of the hexagonal structure in silicene was found to be the most favourable site. Using transition state search (TSS) the optimized stable state is confirmed. A low Diffusion Energy Barrier (DEB) of 0.348 eV indicates that the adsorption of Li over silicene can occur easily. Multiple adsorptions are considered, up to 4 Li atoms upon silicene substrate. The metallic property of pristine silicene is maintained throughout Li atom adsorption. Large adsorption energy in each of the adsorption suggests that silicene may be promising for Li-based battery material. <br>

Publisher

BENTHAM SCIENCE PUBLISHERS

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