Conference Papers

Permanent URI for this collectionhttps://idr.nitk.ac.in/handle/123456789/28506

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Author: search.filters.author.Jasil, T.K.

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    Study of Electronic and Optical Properties of Bulk and Monolayer Vanadium Di-Sulfide for Energy Storage Devices
    (Institute of Electrical and Electronics Engineers Inc., 2023) Yadav, A.K.; Jasil, T.K.; Pandey, S.K.
    In this study, the WIEN2k code implementation of the density functional theory (DFT) approach was used to examine the structural, electronic, and optical characteristics of bulk and monolayer VS2 material. For both bulk and monolayer VS2 material, we calculated the various properties including density of states, band-structure, and dielectric functions using the generalised gradient approximation (GGA). This method gives better results for the structural parameters and shows that monolayer VS2 is more favorable for energy storage devices. Additionally, we report the growth of the bulk and monolayer VS2 crystals using a chemical vapor deposition system. It was also found the crystal growth of monolayer VS2 started at the growth temperature of 690 °C. Bulk VS2 crystal growth also performed in this study. Raman spectroscopy shows a peak intensity started at 385 cm-1 for monolayer VS2 growth crystal at 690 °C. These observations show monolayer VS2 material is more suitable for energy storage devices. © 2023 IEEE.
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    Theoretical Investigation of BC3Monolayer for the Electrode of Na-ion Batteries
    (Institute of Electrical and Electronics Engineers Inc., 2024) Vudumula, K.; Jasil, T.K.; Yadav, A.K.; Singh, R.; Vinturaj, V.P.; Pandey, S.K.
    Recently, the Boron Carbide (BC3) material has gained more attention as the electrode of Li/Na ion batteries due to its ability to store lithium or sodium metal without ion clustering and phase separation. In this work, using the Quantum ESPRESSO tool, density functional theory (DFT) calculations were carried out to perform the structural and electrical properties of the BC3 monolayer material. The lattice parameters were optimized to achieve the minimum energy structure for further calculation of band structure, the density of states and dielectric constants in the pristine and Na-adsorbed on the 2 ∗ 2 ∗ 1 BC3 monolayer. The obtained minimum energy value is -330.302 Ry for the pristine BC3 monolayer, where as for Na- adsorbed BC3 the obtained minimum energy is -417.485. Additionally, the pristine and Na-adsorbed BC3 reveal semiconducting nature (indirect band gap 0.43 eV) and metallic nature respectively. Our study demonstrates that the BC3 monolayer has prominent potential for its application as the electrode of Na-ion batteries. © 2024 IEEE.