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Vanadium Dichalcogenides Triangular Nanoflakes: A Comparative Study of Optical and Electronic Properties

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Abstract

In this work, we comparatively studied the electronic and optical properties of triangular-shaped nanoflakes of VX\(_2\) with varying flake sizes and compositions. We calculated the electronic properties using the density functional theory (DFT) while employing the time-dependent density functional theory (TD-DFT) to explore the optical properties of nanoflakes. The density of states (DOS) of VX\(_2\) triangular nanoflakes showed the existence of localized metallic states, primarily originating from the presence of edge atoms in the flake. The optical spectra of VX\(_2\) triangular nanoflakes revealed that the discrete peaks at low energy levels show broadening as flake size increases while splitting in resonance peaks upon changing the composition of the nanoflake. To gain insights into the nature of photoabsorption peaks, we analyzed the induced density and transition contribution map (TCM), which revealed the presence of both single-particle excitations and collective excitations. The collective excitations are known as plasmons which arise from the localized metallic edge states of the nanoflakes. This study sheds light on how nanoflakes’ electronic and optical characteristics depend heavily on their shape, size, and composition. Future experiments are necessary to validate these theoretical findings.

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Availability of Data and Materials

The datasets and materials analyzed during the current study are publicly available at the Computational 2D Materials Database (C2DB).

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Acknowledgements

The authors would like to acknowledge the Param Sanganak, IIT Kanpur supercomputing facility under the National Supercomputing Facility (NSM) for computing time.

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There was no funding for this project.

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Authors and Affiliations

  1. Harish-Chandra Research Institute, Chhatnaag Road, Prayagraj, 211019, Uttar Pradesh, India

    Shalini Tomar

  2. Department of Electrical Engineering, Indian Institute of Technology Kanpur, Kalyanpur, Kanpur, 208016, Uttar Pradesh, India

    Ashok P.

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Contributions

Dr. Shalini Tomar initiated the concept of this project and contributed to the methodology, data curation, formal analysis, and writing of the original draft. Additionally, Dr. Shalini Tomar was involved in software validation, investigation, and editing of the manuscript. Dr. Ashok P. contributed to the review and editing of the manuscript, providing valuable input and expertise.

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Correspondence to Shalini Tomar.

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Tomar, S., P., A. Vanadium Dichalcogenides Triangular Nanoflakes: A Comparative Study of Optical and Electronic Properties. Plasmonics 19, 845–853 (2024). https://doi.org/10.1007/s11468-023-02026-1

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