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AKE: Arbeitskreis Energie

AKE 2: Processes and Materials for Energy Technologies

AKE 2.3: Vortrag

Dienstag, 19. März 2024, 10:15–10:30, TC 006

first principle exploration of twisted hBN-NbSe2 hetero-structure and application as an electrode for li-ion battery — •shubham sahoo and soumya jyoti ray — indian institute of technology patna, bihta, india, 801106

In this work, we have designed a van der Walls hetero-structure made of conducting 2D NbSe₂ -layer and insulating hexagonal boron nitride (h-BN) and applied interlayer twist at different twist angles for potential application as an electrode in Li-ion battery. The hetero-structure offers a metallic character which makes the insulating h-BN capable of battery application. The adsorption site changes for different twist angles. For the twist angle of 5.21^∘ and 54.79^∘, the H-site is the most favorable adsorption site but for all other twist angles, T-site stays the most favorable adsorption site. When the angle between surfaces is 19.11^∘, the hetero-structure shows better stability as compared to all other configurations in different twist angles. The adsorption energy gets enhanced compared to the individual mono-layers indicating better intercalation. At a twist angle of 19.11^∘, our structure is showing a minimum diffusion barrier of 0.6 eV whereas at all other twist angles, it shows nearly 0.9 eV barrier. The open circuit voltage is found to be 0.62 Volt. The structure is showing a specific capacity of 185 mAh⁻¹ gm⁻¹.

Keywords: DFT; hetero-structure; adsorption energy; diffusion barrier; open circuit voltage