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    Stone-Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
    (American Chemical Society, 2020) Thomas, S.; Madam, A.K.; Asle Zaeem, M.A.
    First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC3) monolayer with point and topological defects as an anode material in alkali metal-based lithium (Li) ion rechargeable batteries. Results show that point defects (mono and bi vacancies) induce a large structural deformation upon Li intercalation which restricts their use for anode application. However, the Stone-Wales defect filled BC3 monolayer shows high structural stability with a negative Li binding energy of -1.961 eV in comparison with -0.930 eV of its pristine form. It is also noticed that after adsorbing the Li atom, the semiconducting characteristics of both the pristine and Stone-Wales defect filled BC3 monolayers are transformed into metallic, electrically conductive states. More importantly, the Li alkali metal atom shows fast diffusion on the surfaces of both the pristine and the Stone-Wales defect filled BC3 monolayers with low energy barriers of 0.34 and 0.33 eV, respectively. Besides, both the pristine and Stone-Wales defect filled BC3 monolayers exhibit high theoretical specific capacities of 1144 and 1287 mAhg-1, which are much higher than that of a traditional graphite anode and stand among the highest values of anode materials detailed in literature. The Li alkali metal intercalated monolayers BC3 show small average open-circuit voltages of 0.485 and 0.465 V for pristine and Stone-Wales defect cases, respectively. On the basis of the aforementioned details, the present study suggests that the Stone-Wales type topological defect incorporated BC3 monolayer is a promising anode material for Li-ion based rechargeable batteries with high storage capacity, low Li diffusion energy barrier, and low average open-circuit voltage. © 2020 American Chemical Society.
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    Defect-induced measurements of semi-organic ammonium hydrogen oxalate oxalic acid dihydrate single crystals using gamma irradiation
    (Taylor and Francis Ltd., 2022) Mahendra, K.; Maria Fernandes, J.; Udayashankar, N.K.
    The structural, optical, mechanical and electrical properties of pure and 5—20-kGy gamma-irradiated semi-organic single crystals of ammonium hydrogen oxalate oxalic acid dihydrate (NH4H3(C4O8).2H2O) are presented. The crystals were synthesized at room temperature using facile solvent evaporation technique. Powder XRD measurements indicate gradual enhancement in crystallinity and lattice defect annihilation for low radiation dosage. Radiation-induced increase in optical band gap (4.01–4.16 eV) indicates high damage threshold of the crystals. Quenching of photoluminescence is attributed to the lowering of surface defect density with radiation. The influence of gamma radiation on the functional vibrations of the crystals is studied using FTIR-Raman spectroscopy. Vickers microhardness measurements show gradual enhancement in crystal hardness with the increase in radiation. An increase in forward resistance with irradiation is observed from I–V measurements and is attributed to high transparency of the crystals. These results indicate the viability of NH4H3(C4O8) 2H2O crystals in potential space optoelectronic applications. © 2022 Informa UK Limited, trading as Taylor & Francis Group.