Faculty Publications
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Item Evolutionary algorithm based structure search and first-principles study of B12C3polytypes(Elsevier Ltd, 2017) Harikrishnan, H.; Ajith, K.M.; Chandra, S.; Mundachali Cheruvalath, V.The structure search based on evolutionary algorithm has yielded six unique Boron Carbide structures in B12C3stoichiometry, three of them with negative formation energies. Their formation energies lie within a band of 166 meV/atom, so they can be formed together in any optimal high temperature synthesis of B12C3and they are thermodynamically stable at temperatures up to 660 K. This work is the first independent confirmation using structure search that B11Cp(CBC) is the ground state structure of B12C3stoichiometry. New structures like the 14-atom-cage and the supercell (B11Cp)(B10Cpe 2)(CBC)(CBB) have also emerged in the structure search. Five structures have base-centered monoclinic symmetry and the supercell has triclinic symmetry, implying that the determination of monoclinic symmetry in B12C3by experimental measurements is an option for further inquiry. The mechanical stability of these systems are established through the analysis of their elastic constants and their dynamical stability from the phonon data. The high value of Bulk modulus (?250 GPa) indicates their high hardness and the B/G value confirms their brittle nature. The electronic structure shows that they are semiconductors with a significant reduction in the band gap when the structure does not contain the CBC chain. The curve fitting of the cumulative IR spectrum against the experimental spectrum implies that the presence of B11Cp(CBC) in the ground state composition could mostly be through structures of larger unit cells. The hardness values of these systems estimated by using the semi-empirical model based on bond strength are in excellent agreement with the experimental values. For the four structures with chain the hardness values are close to the superhard regime (>40 GPa). © 2016 Elsevier B.V.Item High Thermoelectric Performance of Co-Doped Tin Telluride Due to Synergistic Effect of Magnesium and Indium(American Chemical Society service@acs.org, 2017) Bhat, D.K.; Shenoy, U.S.Thermoelectric (TE) materials are considered go-to materials lately in addressing the worldwide energy crisis. We report a study on the effect of co-doping of magnesium and indium in lead-free SnTe both experimentally and theoretically. We show how the resonant levels introduced by indium increase the Seebeck coefficient at lower temperatures and how magnesium enhances the Seebeck at higher temperatures by opening the band gap and decreasing the energy difference between the light and heavy hole valence sub-bands. Synergistically, the effects of band engineering lead to the co-doped sample having high thermoelectric figure of merit (ZT) over a wide range of temperature and record a high power factor of ?42 ?W cm-1 K-2 for SnTe based materials. For the very first time we show the effect of site occupied by the dopant on the electronic structure of the material. The resulting high ZT of 1.5 at 840 K makes SnTe a very suitable material for thermoelectric applications. (Graph Presented). © 2017 American Chemical Society.Item Blue emitting 1,8-naphthalimides with electron transport properties for organic light emitting diode applications(Elsevier B.V., 2017) Ulla, H.; Raveendra Kiran, M.R.; Garudachari, B.; Ahipa, T.N.; Tarafder, K.; Vasudeva Adhikari, A.; Umesh, G.; Satyanarayan, M.N.In this article, the synthesis, characterization and use of two novel naphthalimides as electron-transporting emitter materials for organic light emitting diode (OLED) applications are reported. The molecules were obtained by substituting electron donating chloro-phenoxy group at the C-4 position. A detailed optical, thermal, electrochemical and related properties were systematically studied. Furthermore, theoretical calculations (DFT) were performed to get a better understanding of the electronic structures. The synthesized molecules were used as electron transporters and emitters in OLEDs with three different device configurations. The devices with the molecules showed blue emission with efficiencies of 1.89 cdA-1, 0.98 lmW?1, 0.71% at 100 cdm-2. The phosphorescent devices with naphthalimides as electron transport materials displayed better performance in comparison to the device without any electron transporting material and were analogous with the device using standard electron transporting material, Alq3. The results demonstrate that the naphthalimides could play a significant part in the progress of OLEDs. © 2017 Elsevier B.V.Item Enhanced Bulk Thermoelectric Performance of Pb0.6Sn0.4Te: Effect of Magnesium Doping(American Chemical Society service@acs.org, 2017) Shenoy, U.S.; Bhat, D.K.Thermoelectric (TE) materials are promising in the context of renewable power generation as they can directly convert waste heat into electricity. Although PbTe is the best known TE material, its use is not encouraged due to concerns of environmental toxicity of lead. A combination of modified self-propagating high-temperature synthesis (SHS) and field-assisted sintering technique (FAST) is employed for the very first time to synthesize a solid solution of PbTe and SnTe. We show that doping of Pb0.6Sn0.4Te with Mg breaks crystal mirror symmetry and opens up band gap. This results in suppression of bipolar diffusion. Also the increase in degeneracy of valence sub-bands improves Seebeck coefficient. Both these synergistically leads to remarkable enhancement in figure of merit ZT (?2 at 840 K) and ZTavg (?1.2 between 500 and 840 K) rendering it into high-performance thermoelectric material by successfully engineering electronic structure. Most importantly, the ZT here is comparable to that of Mg-doped PbTe but has lesser lead content and hence is more environment friendly. The most probable configuration of Pb0.6Sn0.4Te was also determined for the very first time using site occupancy disorder (SOD) technique. © 2017 American Chemical Society.Item Synthesis, photophysical and electroluminescence studies of new triphenylamine-phenanthroimidazole based materials for organic light emitting diodes(Elsevier B.V., 2018) Tagare, J.; Ulla, H.; Satyanarayan, M.N.; Sivakumar, S.In this work, two star-shaped small conjugated materials, namely tris(4-(1-phenyl-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl) amine (PIPTPA) and tris(4-(1-p-tolyl-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl)amine (PITTPA) with donor-?-acceptor (D-?-A) structures, were designed and synthesized by combining three phenanthroimidazole arms into an triphenylamine core. A detailed photophysical, thermal, electrochemical and related properties were systematically studied. Furthermore, theoretical calculations (DFT and TD-DFT) were performed to get a better understanding of the electronic structures. Both the materials were found to exhibit high glass transition temperatures (~ 238 °C) and high thermal stabilities with decomposition temperatures up to 298 °C. OLEDs using these materials as emissive materials showed excellent device performance (7.42 cd A?1, 5.77 lm W?1, 4.14% at 100 cd m?2) with green emission and low turn-on voltages. The results demonstrate that TPA integrated with phenthroimdazole plays an important role in the device performance. © 2017 Elsevier B.V.Item Enhanced thermoelectric performance of bulk tin telluride: Synergistic effect of calcium and indium co-doping(Elsevier Ltd, 2018) Bhat, D.K.; Shenoy, S.SnTe based materials are considered recently as a lead-free replacement of the well-known PbTe based thermoelectric (TE) materials in addressing the energy crisis worldwide. Herein we report both experimental and theoretical study on the effect of co-doping of calcium and indium on electronic structure and TE properties of SnTe. We show that the resonant levels introduced by indium and band gap opening caused by calcium, valence band convergence induced by both calcium and indium, synergistically increases the Seebeck coefficient for a wide range of temperatures. The co-doped SnTe with a high ZT of ?1.65 at 840 K and record high power factor of ?47 ?Wcm?1K?2 for SnTe based materials make it a promising material for TE applications. © 2018 Elsevier LtdItem Tuning the Photocatalytic Activity of SrTiO3 by Varying the Sr/Ti Ratio: Unusual Effect of Viscosity of the Synthesis Medium(American Chemical Society service@acs.org, 2018) Bantawal, H.; Shenoy, U.S.; Bhat, D.K.SrTiO3 nanostructures were successfully synthesized in various alcohols as cosolvent as well as surfactant by a facile solvothermal method. The as-synthesized catalysts were characterized by X-ray diffraction technique, scanning electron microscopy, energy-dispersive X-ray analysis, Brunauer-Emmett-Teller analysis, diffuse reflectance spectroscopy, and photoluminescence spectroscopy. The possible formation mechanism of SrTiO3 in the presence of these alcohols is discussed, and the effect of these alcohols on the structure, Sr/Ti atomic ratio, and optical properties is related to the photocatalytic activity. First principles calculations were made use of to determine the effect of defects on the electronic structure and the band gap. The photocatalytic activity of these catalysts was evaluated by taking methylene blue as a model pollutant under visible light irradiation. It was found that the photocatalytic activity of ethanol-mediated SrTiO3 was found to be higher than the other samples because of the synergistic effect of high surface area and lesser defects. © 2018 American Chemical Society.Item Electronic structure engineering of tin telluride through co-doping of bismuth and indium for high performance thermoelectrics: A synergistic effect leading to a record high room temperature ZT in tin telluride(Royal Society of Chemistry, 2019) Shenoy, U.S.; Bhat, D.K.The ever increasing demand for alternative clean energy sources has led to intense research towards the optimization of thermoelectric performance of known systems. In this work, we engineer the electronic structure of SnTe by co-doping it with Bi and In. The co-doping not only results in the formation of two different resonance states and a reduced valence band offset, as in the case of previously reported co-doped SnTe, but also leads to opening of the band gap, which otherwise was closed in the case of Bi and In doped SnTe configurations, leading to suppression of bipolar diffusion. The synergistic action of all these effects leads to an increased Seebeck co-efficient throughout the temperature range and a ZTmax of ?1.32 at 840 K. This strategy of co-doping two different resonant dopants resulted in a record high room temperature ZT of ?0.25 at 300 K for SnTe based materials. This work suggests that appropriate combination of dopants to engineer the electronic structure of a material can lead to unpredictable results. © 2019 The Royal Society of Chemistry.Item Route to achieving enhanced quantum capacitance in functionalized graphene based supercapacitor electrodes(Institute of Physics Publishing helen.craven@iop.org, 2019) Sruthi, T.; Tarafder, K.We have investigated the quantum capacitance (CQ) in functionalized graphene modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and subsequently the CQ of the modified graphene were systematically analyzed using density functional theory (DFT) calculations. We observed that the CQ can be enhanced significantly by means of controlled doping of N, Cl and P ad-atoms in the pristine graphene surface. These ad-atoms are behaving as magnetic impurities in the system, generating a localized density of states near the Fermi energy which, in turn, increases charge (electron/hole) carrier density in the system. As a result, a very high quantum capacitance was observed. Finally, the temperature dependent study of CQ for Cl and N functionalized graphene shows that the CQ remains very high in a wide range of temperatures near room temperature. © 2019 Institute of Physics Publishing. All rights reserved.Item Eco-friendly synthesis of porous graphene and its utilization as high performance supercapacitor electrode material(Elsevier Ltd, 2019) Sethi, M.; Bantawal, H.; Shenoy, U.S.; Bhat, D.K.The successful application of porous graphene (PG) is hindered due to the lack of efficient and cost-effective method for its synthesis. Herein, we report a facile and eco-friendly method to produce PG through a low temperature solvothermal method. The structural and morphological characteristics of PG samples were investigated thoroughly. The as synthesized material is found to be a few layers thick (?4–6 layers) with a surface area of 420 m2 g?1 and consisting of hierarchical pores on the surface of the sheets. A high specific capacitance of 666 F g?1 was obtained at a scan rate of 5 mV s?1, apart from longer cyclic stability with 87% retention of initial capacitance value after 10000 cycles for the PG 28 sample. The fabricated supercapacitor displayed an energy density of 26.3 Wh kg?1 and power density of 6120 W kg?1. Density functional theory calculations were also carried out to qualitatively support the enhanced capacitance by providing theoretical insight from electronic structure and density of states of PG. These results open a new avenue for greener synthesis of high-quality PG using environmentally friendly solvents, without the use of toxic chemicals, for excellent supercapacitor performance. © 2019 Elsevier B.V.