Faculty Publications

Now showing 1 - 4 of 4

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 Ltd
Enhanced photocatalytic efficiency of layered CdS/CdSe heterostructures: Insights from first principles electronic structure calculations
(Institute of Physics Publishing helen.craven@iop.org, 2020) Shenoy, S.; Tarafder, K.
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. In this class of materials, CdS with a direct band gap of 2.4 eV, has gained special attention due to the relative position of its conduction band minimum, which is very close to the energies of the reduced protons. However, the photogenerated holes in the valence band of CdS are prone to oxidation and destroy its structure during photocatalysis. Thus constructing a CdS based heterostructure would be an effective strategy for improving the photocatalytic performance. In this work we have done a detail theoretical investigation based on hybrid density functional theory calculation to get insight into the energy band structure, mobility and charge transfer across the CdS/CdSe heterojunction. The results indicate that CdS/CdSe forms type-II heterostructure that has several advantages in improving the photocatalytic efficiency under visible light irradiation. © 2020 IOP Publishing Ltd.
Effect of Fe3+ substitution on the structural modification and band structure modulated UV absorption of hydroxyapatite
(Blackwell Publishing Ltd, 2021) Hadagalli, K.; Shenoy, S.; Shakya, K.R.; Manjunath, G.; Tarafder, K.; Mandal, S.; Basu, B.
The effect of Fe3+ ionic substitution in hydroxyapatite (Ca10-xFex(PO4)6(OH)2) was studied using structural modifications, resulting in an improvement in UV absorption through a tailored optical band structure. Ca2+ of HA being larger compared to Fe3+ contributes to the shrinkage of the lattice. Undoped HA has a peak at 1085 cm?1 (?3 PO43?) which is shifted to 1033 cm?1 for Fe-HA, because of the perturbation in HA structure. An improvement of UV absorption in the entire UVA and UVB range with an increase in Fe content because of a decrease in bandgap from 5.9 eV to 2.1 eV with undoped and doped HA. Theoretically obtained band gap and optical behaviour of the systems are well correlated with the experimental findings. Moreover, the use of marine biowaste from cuttlefish bone, as the source of HA; low cost and promising UV absorption can have a potential application as UV protective sunscreen filters. © 2020 The American Ceramic Society
One-Dimensional Multichannel g-C3N4.7Nanostructure Realizing an Efficient Photocatalytic Hydrogen Evolution Reaction and Its Theoretical Investigations
(American Chemical Society, 2021) Antil, B.; Kumar, L.; Ranjan, R.; Shenoy, S.; Tarafder, K.; Gopinath, C.S.; Deka, S.
The emerging metal-free carbon nitride (C3N4) offers prominent possibilities for realizing the highly effective hydrogen evolution reaction (HER). However, its poor surface conductivity and insufficient catalytic sites hinder the HER performance. Herein, a one-dimensional vermicular rope-like graphitic carbon nitride nanostructure is demonstrated that consists of multichannel tubular pores and high nitrogen content, which is fabricated through a cost-effective approach having the final stoichiometry g-C3N4.7 for HER application. The present g-C3N4.7 is unique owing to the presence of abundant channels for the diffusion process, modulated surface chemistry with rich-electroactive sites from N-electron lone pairs, greatly reduced recombination rate of photoexcited exciton pairs, and a high donor concentration (4.26 × 1017 cm3). The catalyst offers a visible-light-driven photocatalytic H2 evolution rate as high as 4910 ? mol h-1 g-1 with an apparent quantum yield of 14.07% at band gap absorption (2.59 eV, 479 nm) under 7.68 mW cm-2 illumination. The number of hydrogen gas molecules produced is 1.307 × 1015 s-1 cm-2, which remained constant for a minimum of 18 h of repeated cycling in the HER without any degradation of the catalyst. In density functional theory calculations, a significant change in the band offset is observed due to N doping into the system in favor of electron catalysis. The theoretical band gap of a monolayer of g-C3N4.7 was enormously reduced because of the presence of additional densities of states from the doped N atom inside the band gap. These impurity or donor bands are formed inside the band gap region, which ultimately enhance the hydrogen ion reduction reaction enormously. © 2021 American Chemical Society.

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