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Item Improving the: ZT of SnTe using electronic structure engineering: Unusual behavior of Bi dopant in the presence of Pb as a co-dopant(Royal Society of Chemistry, 2021) Shenoy, U.S.; Bhat, D.K.Electronic structure engineering of SnTe by doping various elements to improve its figure of merit has been the most promising approach recently sought after. Pb doped in SnTe is well known to decrease the thermal conductivity but fails to beneficially tune its electronic properties. Herein, we co-dope Bi in SnTe doped with Pb, to improve the power factor of the material. Bi in the presence of Pb exhibits unusual features not shown in the case of Bi doped SnTe. The synergistic action leads to an increase in the band gap and valence band convergence. Bi also introduces resonance states just below the conduction band edge and causes conduction band convergence. An enhanced power factor due to modification of the electronic structure combined with reduced thermal conductivity translates into an enhanced figure of merit of up to ?1.58 at 800 K as predicted using Boltzmann transport calculations, making it a potential thermoelectric material worthy of further study. This journal is © The Royal Society of Chemistry.Item Synergistic manifestation of band and scattering engineering in the single aliovalent Sb alloyed anharmonic SnTe alloy in concurrence with rule of parsimony(Royal Society of Chemistry, 2021) Basu, R.; Mandava, S.; Shenoy, U.S.; Bhat, D.K.; Khasimsaheb, B.; Debnath, A.K.; Singh, A.; Neeleshwar, S.Several endeavors were adapted to improve the thermoelectric performance of SnTe as a substitute of toxic PbTe and the booming approaches comprise introduction of nanostructuring, resonance states, valence band convergence and interstitial or substitutional defects. In this study, a stratagem was designed to incorporate single aliovalent Sb in SnTe by a one-step approach which successfully modulates the electronic and thermal transport properties by integration of several approaches, viz. energy-filtering effect, valence band convergence and phonon scattering at all length scales synergistically. Here, the alteration of the band structure of SnTe incorporated with Sb leads to substantial improvement of the Seebeck coefficient, essentially beneficial for the performance of thermoelectric alloys, beyond the designated critical temperature at 473 K which shows the onset of strong contribution of the heavy (?) valence band. The experimental finding of band convergence by Sb was for the first time corroborated by theoretical validation by Density Functional Theory (DFT) calculations. In addition, the presence of mass fluctuation, secondary precipitates, interfaces and the long-range interactions due to resonant bonding leading to optical phonon softening, large phase space available for three-phonon scattering and strong anharmonicity enables an ultralow lattice thermal conductivity of ?0.5 W m-1 K-1. Thus, a zT value of ?0.72 at 775 K is recorded for the SnTeSb0.05 composition, which is 154% enhancement compared to our pristine SnTe and is strongly competing with numerous reported zT values using considerably less abundant Ag, Ge, In and highly toxic Pb, Hg, Bi, Cd multiple elements as either a dopant or an additive. Thus, the law of parsimony is maintained with reduction in the cost of the thermoelectric module. © The Royal Society of Chemistry.