Faculty Publications
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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 Vanadium-Doped SrTiO3 Nanocubes: Insight into role of vanadium in improving the photocatalytic activity(Elsevier B.V., 2020) Bantawal, H.; Shenoy, U.S.; Bhat, D.K.SrTiO3 based materials have been gaining attention recently in the field of photocatalysis due to their tunable electronic structure. Herein, we employ a facile one pot solvothermal approach for the synthesis of V doped SrTiO3 nanocubes. First principles theoretical calculations reveal that the 3 'd' dopant level introduced by V reduces the band gap and extends the absorption to the visible region of spectrum. The occupancy of Ti site by V introduces dopant states overlapping with the conduction band, eliminating the formation of mid gap recombination centres. Photocatalytic experimental studies on degradation of methylene blue dye reveals the material to be an excellent photocatalyst with high photocorrosion resistance and cyclic stability. In addition, the material is also predicted to be a potential thermoelectric material. © 2020 Elsevier B.V.Item Mg/Ca doping ameliorates the thermoelectric properties of GeTe: Influence of electronic structure engineering(Elsevier Ltd, 2020) Bhat, D.K.; Shenoy, U.S.GeTe, though originally believed to be a poor thermoelectric material due to its inherent Ge vacancies has recently attracted the attention of the scientific community due to its tunable electronic structure. Herein, we study the electronic structure modifications of GeTe by means of doping it with Mg and Ca. Both Mg and Ca increases the band gap of GeTe and brings about valence band convergence decreasing the energy offset. The enhanced Seebeck co-efficient due to tuning of the electronic structure results in improved thermoelectric properties as predicted by the Boltzmann transport calculations. This strategy of doping could be very well extended to other dopants for improving the thermoelectric properties of GeTe. © 2020 Elsevier B.V.Item Vanadium-doped BaTiO3 as high performance thermoelectric material: role of electronic structure engineering(Elsevier Ltd, 2020) Shenoy, U.S.; Bhat, D.K.It is well known that thermoelectric (TE) materials are the most sought-after ones to mitigate energy crisis. Development of an efficient non-toxic, economic, abundant, and stable TE material is quite difficult due to its complicated traits. BaTiO3, a perovskite material shows a tremendous potential as a TE material due to its highly tunable electronic structure. Herein, for the first time we report use of dopant to improve the Seebeck coefficient of BaTiO3. We used first-principles density functional theory calculations to study the effect of vanadium doping in BaTiO3, and for the first time, we report that V acts as a resonant dopant in BaTiO3. The study on effect of site occupancy reveals that V in Ba site distorts the density of states below the conduction band by introducing resonance level at the Fermi level. The transport property calculations based on Boltzmann's relation predicts V-doped BaTiO3 to be a potential TE material. The results also provide new insights into development of BaTiO3 as a multifunctional material. © 2020 Elsevier LtdItem Complementary effect of co-doping aliovalent elements Bi and Sb in self-compensated SnTe-based thermoelectric materials(Royal Society of Chemistry, 2021) Kihoi, S.K.; Shenoy, U.S.; Bhat, D.K.; Lee, H.S.Research on Pb-free thermoelectric materials as a potential eco-friendly and solid-state source of energy has continuously advanced over time, with SnTe-based materials having shown utmost promising properties owing to their tunable electronic structure and scalable thermal conductivity. In this study, we self-compensate Sn to reduce inherent Sn vacancies, and further tune the carrier concentration by doping with Bi. Sb is further alloyed to incorporate nanostructures that significantly reduce the thermal conductivity. Multiple aliovalent dopants result in a continually decreased carrier concentration and subsequent significantly decreased electrical conductivity. The Seebeck values are seen to increase with temperature, where a maximum value of ?171 ?V K?1is reported with a maximum power factor of ?22.7 ?W cm?1K?2. We show through first principles DFT calculations the synergistic effect of Bi and Sb to introduce resonance states and an additional valence band convergence effect with increasing Sb that contribute to improved electronic properties. A decreased phonon frequency with co-doping is also reported. A maximumZTof ?0.8 at 823 K is reported in the Sn0.90Bi0.03Sb0.10Te composition, showing good potential in Sb co-doped SnTe-based materials. © The Royal Society of Chemistry 2021.Item Electronic structure modulation of Pb0.6Sn0.4Te via zinc doping and its effect on the thermoelectric properties(Elsevier Ltd, 2021) Shenoy, U.S.; Bhat, D.K.Striking a balance between the high performance and detrimental environmental toxicity of PbTe materials in thermoelectrics (TE) has become a necessity in the current situation. In this context, improving the performance of materials with lower lead content to the level of PbTe is crucial. Herein, we engineer the electronic structure of Pb0.6Sn0.4Te, a well-known TCI but a poor TE material by doping Zn. The first principles calculation reveal that Zn doping introduces multiple electronic valleys while simultaneously opening the band gap of Pb0.6Sn0.4Te. Higher power factor with lower thermal conductivity is predicted by the transport property calculations in the doped material. The resonance level introduced along with features of hyper-convergence of the valence bands leads to improved Seebeck co-efficient throughout the studied temperature range. An experimental figure of merit, ZT of ~1.57 at 840 K promises us a TE material applicable for a broad temperature range for future energy applications. © 2021 Elsevier B.V.Item Optimized Mn and Bi co-doping in SnTe based thermoelectric material: A case of band engineering and density of states tuning(Chinese Society of Metals, 2021) Kihoi, S.K.; Kahiu, J.N.; Kim, H.; Shenoy, U.S.; Bhat, D.K.; Yi, S.; Lee, H.S.Tin telluride (SnTe) overwhelmingly continues to be studied owing to its promising thermoelectric properties, tunable electronic structure, and its potential as an alternate to toxic lead telluride (PbTe) based materials. In this research, we engineer the electronic properties of SnTe by co-doping Mn and Bi below their individual solubility limit. The First principles density functional theory studies reveal that both Bi and Mn introduce resonance states, thereby increasing the density of states near the Fermi level leading to enhanced Seebeck coefficient. This unique combination of using two resonant dopants to introduce flatter bands is effective in achieving higher performance at lower temperatures manifesting into a large Seebeck value of ?91 ?V/K at room temperature in the present case. Both elements optimally co-doped results in a very high power factor value of ?24.3 ?W/cmK2 at 773 K when compared to other high performance SnTe based materials. A zT of ?0.93 at 773 K is achieved by tuning the proportion of the co-dopants Mn and Bi in SnTe. The hardness value of pristine SnTe was also seen to increase after doping. As a result, synergistic optimized doping proves to be a suitable means for obtaining thermoelectric materials of superior characteristics without the need for heavy doping. © 2021Item Ultralow Lattice Thermal Conductivity and Enhanced Mechanical Properties of Cu and Sb Co-Doped SnTe Thermoelectric Material with a Complex Microstructure Evolution(American Chemical Society, 2022) Kihoi, S.K.; Shenoy, U.S.; Kahiu, J.N.; Kim, H.; Bhat, D.K.; Lee, H.S.SnTe is an exceptionally promising eco-friendly thermoelectric material that continues to draw immense interest as a source of alternative energy recovered from waste heat energy. Here, we investigate the effect of introducing Cu as a single doping element rather than phase separated in SnTe followed by Sb co-doping to tune the lattice thermal conductivity. A microstructure evolution was observed which influences the thermoelectric performance of these SnTe-based materials. An overall power factor of ∼22 μW/cmK2 and an ultralow lattice thermal conductivity of 0.39 W/mK are reported. A maximum ZT of 0.86 is also reported with an all-time record high hardness value of 165 Hv among SnTe-based thermoelectric materials. Through DFT calculations, we show that Cu opens the band gap of SnTe, whereas Sb in the presence of Cu introduces resonance levels and causes band convergence. This kind of enhanced thermoelectric performance is paramount for the application of SnTe in recovery of heat into useful electrical energy. © 2022 American Chemical SocietyItem Optimized electronic performance in half-Heusler Ti-doped NbFeSb materials by stoichiometric tuning at the Fe and Sb sites(Elsevier Ltd, 2022) Kahiu, J.N.; Shenoy, U.S.; Kihoi, S.K.; Kim, H.; Yi, S.; Bhat, D.K.; Lee, H.S.Electronic structure is known to be highly influenced by the site occupancy and the stoichiometry of the material which in turn largely effects the thermoelectric properties. Herein, we present electronic calculations using density functional theory (DFT) of non-stoichiometric Ti doped NbFeSb configuration, showing the effect of the anti-site Fe atoms on the electronic properties, and supporting them with experimental results of the prepared Nb0.8Ti0.2Fe1+xSb1−x samples. The electronic structure of the non-stoichiometric sample shows the introduction of two distinct peaks near the Fermi level by the Fe atoms at the Sb sites. These resonance states are known to cause an increase in the density of states effective mass near the Fermi level, which explains the increase in the Seebeck coefficient in the sample x = 0.03 compared to the sample x = 0.00. In addition, a comparatively higher electrical conductivity is reported from sample x = 0.03, which is attributed to the aliovalent substitution of Sb atoms by Fe atoms. The simultaneous increase in the Seebeck coefficient and electrical conductivity culminates in an increased power factor of ∼50.3 µW/cmK2 at 373 K, which is ∼46% higher than that of samples x = 0.00 and x = 0.05, highlighting the possibility of increasing the power density by stoichiometric variation to achieve the high joule-per-dollar performance of NbFeSb-based TE devices, the relevance of which is also currently emphasized in the quest for commercial viability. © 2021 Elsevier B.V.Item Selective co-doping improves the thermoelectric performance of SnTe: An outcome of electronic structure engineering(Elsevier Ltd, 2022) Shenoy, U.S.; Bhat, D.K.Thermoelectric materials which exhibit high performance throughout a range of temperature is required for successful scavenging of waste heat to generate electricity. Herein, we tailor the electronic structure of SnTe by co-doping Zn with three elements namely Ag, Ca and Mg. We observe that the dopants play complementary roles and improve the thermoelectric performance throughout the studied temperature range. Zn introduces resonance level and causes hyper-convergence to increase the Seebeck at low temperatures while M (M = Ag, Ca, Mg) enlarges the band gap preventing bipolar transport and also helps in the band convergence improving the performance at higher temperatures. The enhanced thermoelectric properties predicted by theoretical calculations is supported by experimental results. For the same concentration of doping, AgZn co-doped SnTe exhibits higher performance compared to the other two with an impressive ZT of ~1.54 at 840 K and average ZT of ~0.97 between 500 K and 840 K. © 2021 Elsevier B.V.