Structural stability and electronic modulation in NbX2/NbX2 (X = S, Se) van der Waals heterostructures for sodium-ion battery anodes: A DFT+U investigation

Authors

  • Benjie S. Saludes ⋅ PH UP Rural High School, University of the Philippines Los Baños
  • Darwin B. Putungan ⋅ PH Institute of Physics, University of the Philippines Los Baños
  • Allan Abraham B. Padama ⋅ PH Institute of Physics, University of the Philippines Los Baños

Abstract

We investigated the structural stability and electronic properties of NbX2/NbX2 (X = S, Se) van der Waals heterostructures as potential anode materials for sodium-ion batteries. Using density functional theory with Hubbard U correction (DFT+U) utilizing PBE-GGA functionals and DFT-D3 dispersion corrections, we modeled six stacking configurations across both 1H and 1T phases. Structural analysis confirms that all investigated interfaces are energetically stable. Electronic calculations reveal a strong metallic nature dominated by Nb-d orbitals, while observed work function offsets can create interfacial dipoles that may facilitate rapid charge transfer. These results provide a theoretical foundation for utilizing phase-engineered niobium dichalcogenides to overcome the kinetic limitations of large-scale sodium storage.

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Published

2026-06-10

Issue

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

Section

Poster Session PC

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How to Cite

[1]
BS Saludes, DB Putungan, and AAB Padama, Structural stability and electronic modulation in NbX2/NbX2 (X = S, Se) van der Waals heterostructures for sodium-ion battery anodes: A DFT+U investigation, in Proceedings of the 44th Samahang Pisika ng Pilipinas Physics Conference (Philippines, 2026), SPP-2026-PC-07. URL: https://proceedings.spp-online.org/article/view/SPP-2026-PC-07
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