Na intercalation on the heterostructure of multilayer graphene and NbS2 through a DFT perspective

Authors

  • Dibya Prakash Rai ⋅ IN Department of Physics, Mizoram University

Abstract

Hard carbon has been used as an anode material in the Na-ion batteries, but it does suffer with low initial coulombic efficiency, limited reversal capacity due to trapping of Na-ion at different pore, defect sites, formation of metal clusters. Here, we have investigated the heterostructure of NbS2 and graphene for the anode applications. Pristine layered NbS2 found to have strong Na binding affinity, larger volume expansion rate at Na-intercalation. Our results demonstrate that the introduction of layered graphene in the form of heterostructure has improved the overall OCV (~0.06 V) for anode application as well as reduced the volume expansion rate. Also, low diffusion barrier energy facilitates a faster ion migration during the charge discharge cycle.

About the Speaker

  • Dibya Prakash Rai, Department of Physics, Mizoram University

    {\textbf{Dibya Prakash Rai}} is an Associate Professor in the Department of Physics, Mizoram University, India. He completed his Masters and PhD from Mizoram University and his post-doctorate training from  Beijing, China (2013−2014). He was a Visiting Scientist at the Department of Physics, Punjab University Chandigarh, India (2016−2017). He did his second post-doc at Forschungszentrum Jülich, Germany (2023−2024). His major interest is on analysis of electronic and magnetic properties using DFT focuses on energy materials, altermagnets, Spintronics. He has published  more than 250 articles and completed five major research projects funded by the DST and UGC of India. Currently, he has been appointed as a guest editor in the International Journal of Energy Research (Wiley).
    He has published four edited books, namely (1) Advanced Materials and Nano systems: Theory and Experiment, part 1 (Bentham Science), (2) Advanced Materials and Nano systems: Theory and Experiment, part 2 (Bentham Science), (3) Advanced Materials and Nano systems: Theory and Experiment, part 3 (Bentham Science), and (4) Advances in Nanostructures: Processing and Methodology to Grow Nanostructures (Elsevier).

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Published

2026-06-24

Issue

2026: Proceedings of the 44th Samahang Pisika ng Pilipinas Physics Conference

Section

Invited Presentations

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How to Cite

[1]
DP Rai, Na intercalation on the heterostructure of multilayer graphene and NbS2 through a DFT perspective, in Proceedings of the 44th Samahang Pisika ng Pilipinas Physics Conference (Philippines, 2026), SPP-2026-INV-2J-02. URL: https://proceedings.spp-online.org/article/view/SPP-2026-INV-2J-02
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