Exotic nanoparticles of group IV monochalcogenides as anode materials for Li-Ion batteries
| Autor: | Mihail M. Sigalas, Christos S. Garoufalis, F.I. Michos, A. G. Chronis, E. Karantagli |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Diffusion Binding energy Nanoparticle 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Anode Ion Adsorption Group (periodic table) 0103 physical sciences Materials Chemistry Physical chemistry Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Solid State Communications. 332:114326 |
| ISSN: | 0038-1098 |
| Popis: | By trying to investigate the suitability of 2D and 3D group IV monochalgenides nanoparticles (NPs) as host materials in LiBs, we examine different type of geometries and calculate the Li binding energies of those structures. Calculations based on the Density Functional Theory (DFT) have been used to find the optimized geometries and the adsorption energies for all examined structures. It is observed that the presence of Li in XnSn structures distorts their geometry, while the structures of the form XnYn, where X = Si, Ge, Sn, Pb and Y = Se, Te have a binding energy higher than the cohesive energy of pure Li and at the same time their geometry is not significantly affected by the migration of Li. Also, the diffusion barriers were calculated for selected structures. |
| Databáze: | OpenAIRE |
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