Effect of tensile biaxial strain on the quantum capacitance of 1H two-dimensional NbSe2 via density functional theory calculations

Authors

  • John Mark J. Lappay ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Alexandra B. Santos-Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Renebeth B. Payod ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Darwin B. Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

The effect of biaxial straining on the quantum capacitance of a two-dimensional transition-metal dichalcogenide (TMD) material, 1H-NbSe2 was investigated using density functional theory (DFT). Moreover, its band structure was analyzed. Results show that the quantum capacitance of 1H-NbSe2 enhances as it is subjected to more tensile biaxial straining. The changes in the DOS profiles of 1H-NbSe2, such as the formation of localized states, further localization of states near the Fermi level, and the shifting of DOS peaks towards the Fermi level were found to explain the improvement of their quantum capacitance values through tensile biaxial straining. The results of this study can be used as a theoretical basis to engineer high-capacitance NbSe2-based supercapacitors.

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Article ID

SPP-2023-1F-03

Section

Condensed Matter Physics and Materials Science

Published

2023-07-09

How to Cite

[1]
JMJ Lappay, AB Santos-Putungan, RB Payod, and DB Putungan, Effect of tensile biaxial strain on the quantum capacitance of 1H two-dimensional NbSe2 via density functional theory calculations, Proceedings of the Samahang Pisika ng Pilipinas 41, SPP-2023-1F-03 (2023). URL: https://proceedings.spp-online.org/article/view/SPP-2023-1F-03.