Electronic Properties of Twisted hBN/NbSe2 Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study,The Journal of Physical Chemistry C

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Electronic Properties of Twisted hBN/NbSe2 Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2024-01-26 , DOI: 10.1021/acs.jpcc.3c05943
Shubham Sahoo ₁ , Puja Kumari ₁ , Neelam Gupta ₁ , Narayan N. Som ₂ , Soumya Jyoti Ray ₁

Affiliation

Despite the availability of a variety of two-dimensional (2D) materials for potential use as Li-ion battery electrodes, it is difficult to find all the desirable qualities of an electrode in a single material. Therefore, research efforts are ongoing in designing a heterostructure to incorporate the desirable characteristics that are not available in the parent structures. In our work, we have designed a van der Waals heterostructure made of a conducting 2D NbSe₂-layer and insulating hexagonal boron nitride (h-BN) and applied interlayer twist at different twist angles for potential applications as an electrode in the Li-ion battery. The heterostructure 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 angles 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 heterostructure shows better stability as compared to all other configurations in different twist angles. The adsorption energy gets enhanced compared to the individual monolayers, indicating better intercalation. At a twist angle of 19.11°, our structure shows a minimum diffusion barrier of 0.6 eV, whereas at all other twist angles, it shows a nearly 0.9 eV barrier. The open circuit voltage is found to be 0.62 V. The structure shows a specific capacity of 185 mA h g m^–1.

中文翻译：

扭曲hBN/NbSe2异质结构的电子特性及其在锂离子电池电极中的应用：第一性原理研究

尽管有多种二维 (2D) 材料可用作锂离子电池电极，但很难在单一材料中找到电极的所有所需品质。因此，研究工作正在设计异质结构以纳入母体结构中不具备的所需特征。在我们的工作中，我们设计了由导电 2D NbSe ₂层和绝缘六方氮化硼 (h-BN)制成的范德华异质结构，并以不同扭转角度应用层间扭转，以作为锂离子电极的潜在应用电池。异质结构具有金属特性，这使得绝缘 h-BN 能够应用于电池。不同扭转角度吸附位点发生变化。对于5.21°和54.79°的扭转角，H位是最有利的吸附位点，但对于所有其他扭转角，T位仍然是最有利的吸附位点。当表面之间的角度为19.11°时，与不同扭曲角度的所有其他配置相比，异质结构表现出更好的稳定性。与单个单分子层相比，吸附能得到增强，表明插层效果更好。在 19.11° 的扭曲角下，我们的结构显示出 0.6 eV 的最小扩散势垒，而在所有其他扭曲角下，它显示出近 0.9 eV 的势垒。开路电压为 0.62 V。该结构的比容量为 185 mA hgm ^–1。

更新日期：2024-01-26

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