First-principles
calculations within DFT have been performed to
investigate the use of a recently synthesized form of silicene, the
dumbbell (DB) silicene as an anode material for Li-ion batteries (LiBs).
The energetically most stable geometries for Li adsorption on DB silicene
were investigated, and the energy barriers for Li-ion diffusion among
the possible stable adsorption sites were calculated. We found that
DB silicene can be lithiated up to a ratio of 1.05 Li per Si atom,
resulting in a high storage capacity of 1002 mA h g–1 and an average open-circuit potential of 0.38 V, which makes DB
silicene suitable for applications as an anode in LiBs. The energy
barrier for Li-ion diffusion was calculated to be as low as 0.19 eV,
suggesting that the Li ions can easily diffuse on the entire DB silicene
surface, decreasing the time for the charge/discharge process of the
LiBs. Our detailed investigations show that the most stable form of
two-dimensional silicon has characteristic features suitable for application
in high-performance LiBs.
Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.
Contact Electrification (Triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding...
The charge redistribution and orbital hybridization due to external electric fields and compressive strain are very promising for silicene-based nanoelectronics.
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