Faculty Publications
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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 Enhanced photocatalytic performance of N-doped RGO-FeWO4/Fe3O4 ternary nanocomposite in environmental applications(Elsevier Ltd, 2017) Mohamed, M.; Shenoy, U.S.; Bhat, D.K.Nitrogen doped RGO- FeWO4/Fe3O4 (NRGO-FeWO4/Fe3O4) ternary nanocomposite was synthesized by rapid single step microwave irradiation approach using iron acetate, ammonium tungstate and graphene oxide as precursors. The synthesized materials were thoroughly characterized by diffraction, microscopic and spectroscopic techniques. The materials were tested for their catalytic efficiency in photo degradation of Methylene Blue (MB) dye and in reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP). MB was mineralized within 100 minutes of visible light irradiation time in the presence of the ternary composite, apart from excellent stability and efficiency even after 10 consecutive cycles. The composite also had the capacity to convert 4-NP into 4-AP within 45 seconds and showed very good catalytic activity even after 20 cycles. The results revealed that ternary composite has way more efficiency than the component materials and can act as a promising catalyst for various environmental and engineering applications. © 2017 Elsevier LtdItem NiWO4-ZnO-NRGO ternary nanocomposite as an efficient photocatalyst for degradation of methylene blue and reduction of 4-nitro phenol(Elsevier Ltd, 2017) Mohamed, M.; Shenoy, U.S.; Bhat, D.K.A novel NiWO4-ZnO-NRGO ternary nanocomposite has been efficiently synthesized by decorating nitrogen doped reduced graphene oxide (NRGO) with zinc oxide and nickel tungstate nanoparticles via a facile microwave irradiation technique and its capability to catalyze photodegradation of methylene blue (MB) dye in aqueous solution and reduction of 4-nitro phenol (4-NP) to 4-amino phenol (4-AP) using sodium borohydride was explored. The as-synthesized nanocomposite was characterized by X-ray diffraction (XRD), Raman spectroscopy, Brunauer-Emmett-Teller (BET) analysis, energy dispersive X-ray (EDX) analysis, field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), photoluminescence (PL) spectroscopy and diffuse reflectance spectroscopy (DRS) techniques. The photocatalytic activity of the as-synthesized nanocomposite estimated through the photodegradation of MB under visible light irradiation showed 9 times improvement over pure NiWO4. It also showed excellent catalytic activity in reduction of 4-NP to 4-AP. The material also showed excellent stability and reusability. The entire study revealed that the novel NiWO4-ZnO-NRGO ternary nanocomposite can act as a promising bifunctional photocatalyst for environmental remediation and industrial application. © 2017 Elsevier LtdItem 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 Zn: a versatile resonant dopant for SnTe thermoelectrics(Elsevier Ltd, 2019) Bhat, D.K.; Shenoy, U.S.SnTe-based materials have been receiving increasing heed in the field of thermoelectrics (TEs) because of their tunable electronic structure. Until now, only In and Bi are reported to introduce resonance level in SnTe. In this work, for the very first time, we report Zn as a resonant dopant in SnTe using first-principles density functional theory calculations. We show that the resonant states introduced by Zn raises the heavy hole valence sub-band above light hole valence sub-band leading to both record high room temperature Seebeck coefficient (~127 ?VK?1 at 300 K) and figure of merit, ZT (~0.28 at 300 K) for SnTe-based materials. The transport properties calculated using Boltzmann transport equations predicts Zn-doped SnTe to be a promising TE material, further confirmed by experimental ZTmaximum of ~1.49 at 840 K and ZTaverage of ~0.78 with 300 K and 840 K as cold and hot ends, respectively. © 2019 Elsevier LtdItem A case of perfect convergence of light and heavy hole valence bands in SnTe: the role of Ge and Zn co-dopants(Royal Society of Chemistry, 2022) Shenoy, U.S.; D, G.K.; Bhat, D.K.A dual step approach of decreasing the thermal conductivity and improving the power factor by using two different dopants has shown great promise in the development of high performance thermoelectrics. In this work, we dope Ge, which is well known to decrease the thermal conductivity of SnTe. Later, to this, we co-dope Zn to simultaneously improve the power factor. Zn, in the presence of Ge, introduces resonance levels, thus distorting the density of states near the Fermi level, improving the room temperature performance. In addition, it is also able to increase the band gap, thus preventing bipolar diffusion at high temperatures. The unique feature exhibited is the perfect convergence of light and heavy hole valence sub-bands achieved for the first time in SnTe promising a high performance throughout the temperature range. The transport property calculations reveal that in addition to p-type, it can also act as an outstanding n-type material by tuning its chemical potential, making it worth studying experimentally. © 2022 RSC.Item Towards achieving an ideal convergence of light and heavy electron conduction bands in SnTe: Insights into copper doping(Elsevier B.V., 2024) Shenoy, U.S.; Bhat, D.K.In recent years, tin telluride has garnered significant attention in the field of thermoelectrics, offering a promising avenue for sustainable ecofriendly conversion of waste heat into electricity. The unique electronic structure of this material makes it a compelling candidate for exploring innovative strategies to enhance its transport properties by employing substitutional doping. Among myriad elements doped, copper has been considered an intriguing candidate due to its ability to lower the thermal conductivity. However, its impact on the electronic structure has not been thoroughly explored till date. Herein, we investigate a nuanced aspect of copper doping, specifically focusing on its impact on tuning the electronic structure of SnTe. Significantly, our findings reveal a novel dimension to copper doping, showcasing its potential to enhance n-type performance in SnTe through the near-perfect convergence of its conduction bands - a feature not observed when doped in GeTe. We also shed the light on improvement of the p-type performance by means of valence band convergence and increased band gap. Furthermore, we reveal that copper doping allows the contribution of low-lying bands in SnTe to participate in transport, ensuring a higher Seebeck coefficient across the entire temperature range. Overall, this work provides a panoramic view of role of copper in improving the Seebeck co-efficient of SnTe making it a potential lead-free material for several thermoelectric applications. © 2024 Elsevier B.V.