| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Chroneos, Alexander
University of Thessaly
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2024Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates
- 2023Efficient and Stable Air-Processed Ternary Organic Solar Cells Incorporating Gallium-Porphyrin as an Electron Cascade Material.
- 2023A density functional theory study of the CiN and the CiNOi complexes in siliconcitations
- 2022DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnCcitations
- 2022Carbon Nanodots as Electron Transport Materials in Organic Light Emitting Diodes and Solar Cells.
- 2022Core–shell carbon-polymer quantum dot passivation for near infrared perovskite light emitting diodescitations
- 2021Defect processes in halogen doped SnO2citations
- 2020The interstitial carbon–dioxygen center in irradiated siliconcitations
- 2019Impact of local composition on the energetics of E-centres in Si1−xGex alloyscitations
- 2019Engineering Transport in Manganites by Tuning Local Nonstoichiometry in Grain Boundariescitations
- 2018Smartphones as an integrated platform for monitoring driver behaviour: The role of sensor fusion and connectivitycitations
- 2017M3AlC2 MAX phases for nuclear applications
- 2017Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling
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article
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<br/>. 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.