Investigation for Optimum Site for Adsorption and Population Effect of Lithium on Silicene Monolayer
- Authors: Lalhumhima1, Lalmuanchhana2, Shivraj Gurung3, Lalrinthara Pachuau4, Lalmuanpuia Vanchhawng5, Zodinmawia6, Lalhriat Zuala7
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View Affiliations Hide Affiliations1 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India 2 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India 3 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India 4 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India 5 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India 6 Department of Physics, Mizoram University, Aizawl, Mizoram, India 7 Department of Physics, Physical Sciences Research Centre (PSRC), Pachhunga University College, Aizawl, Mizoram, India
- Source: Advanced Materials and Nano Systems: Theory and Experiment (Part 3) , pp 249-259
- Publication Date: July 2024
- Language: English
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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.
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