Browsing by Author "Vudumula, K."

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    Optimization of the Properties of Functionalized BC3 Monolayer for Superior Electrode of Solid-State Sodium-Ion Batteries
    (John Wiley and Sons Inc, 2025) Vudumula, K.; Yadav, A.K.; Maurya, G.K.; Singh, R.; Nikhil, K.S.; Pandey, S.K.
    Solid-state batteries offer superior safety, high energy density, and the ability to function effectively across a wide range of temperatures. Sodium-ion (Na-ion) solid-state batteries are a promising alternative to lithium-ion batteries due to sodium's abundance and low cost. A high-quality electrode is crucial for achieving high performance in Na-ion batteries. In this study, structural stability, electronic properties, and performance of functionalized hexagonal boron carbide (BC3) are investigated for ultrathin electrodes using density functional theory (DFT). The effective adsorption of Li, Na, K, and Mg atoms at the BC3 surface is also investigated. The BC3 monolayer has a ?0.8 eV indirect bandgap, which becomes metallic after Na adsorption, making it suitable for electrode applications. Additionally, the Na-adsorbed BC3 monolayer shows the lowest adsorption energy (?1.2 eV), which is the most stable lattice structure among others. The Na-adsorbed BC3 demonstrated a theoretical capacity of 1152 mAh g?1, which is comparable with the Li-adsorbed electrode. Moreover, the Na-adsorbed BC3 electrode shows a very small variation (0.18 V) for open circuit voltage (OCV), indicating this electrode is robust in terms of voltage stability. These findings show that the functionalized BC3 ultrathin electrode is very suitable for the electrode of Na-ion solid-state batteries. © 2025 Wiley-VCH GmbH.
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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.