Faculty Publications
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Item 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.Item Graphitic C3N4/CdS composite photocatalyst: Synthesis, characterization and photodegradation of methylene blue under visible light(Elsevier B.V., 2020) Shenoy, S.; Tarafder, K.; Sridharan, K.Design and development of heterojunction photocatalysts is one among the main strategies for improving the photocatalytic activity of semiconductor materials. Here, we report the synthesis of a heterojunction photocatalyst by the embedment of cadmium sulphide (CdS) nanoparticles on the surface of graphitic carbon nitride (g-C3N4) layers through hydrothermal approach. The g-C3N4/CdS heterojunction photocatalyst exhibited two-fold and three-fold enhancement in the photodegradation efficiency in comparison to pristine CdS and g-C3N4, respectively in the removal of 20 ppm methylene blue dye molecules under visible light irradiation. The enhanced photocatalytic activity can be attributed to the formation of heterojunction and the synergistic effect of g-C3N4 and CdS in the promotion of charge separation and charge mobility that was tracked through photoluminescence spectroscopy. © 2020 Elsevier B.V.Item Ferromagnetism in Mn-Doped ZnO: A Joint Theoretical and Experimental Study(American Chemical Society, 2021) Ali, N.; Singh, B.; A R, V.; Lal, S.; Yadav, C.S.; Tarafder, K.; Ghosh, S.We present a joint theoretical and experimental investigation on the origin of ferromagnetism in Mn-doped ZnO. Theoretical calculations revealed that the zinc vacancy (VZn) induces ferromagnetic ordering (FMO), whereas the oxygen vacancy (VO) quenches FMO in the Mn-doped ZnO system. This is further corroborated by the experimental results. Magnetic measurements revealed that Mn-doped ZnO shows room-temperature ferromagnetism (RTFM). Saturated magnetic moment per Mn2+ ion increases with oxygen partial pressure, indicating that the VZn enhances FMO in Mn-doped ZnO. Electron paramagnetic resonance and photoluminescence measurements revealed the presence of VZn in Mn-doped ZnO films. X-ray photoelectron spectroscopy measurements showed mixed oxidation states of Mn in Mn-doped ZnO films. Finally, we show that RTFM at very low doping concentrations is due to the overlapping of bound magnetic polarons. However, due to antiferromagnetic coupling at higher doping concentrations, the FMO weakens. © 2021 American Chemical Society.Item Bimetallic nanoparticles grafted ZnO hierarchical structures as efficient visible light driven photocatalyst: An experimental and theoretical study(Elsevier B.V., 2021) Shenoy, S.; Tarafder, K.; Sridharan, K.Bimetallic nanoparticles (NPs) exhibiting novel properties due to synergy between the individual elements have sparkled significant interest as a co-catalyst in enhancing the photocatalytic efficiency of semiconductor materials. Here, we report the photocatalytic activity of NiAg NPs embedded on hierarchical ZnO structures (NiAg-ZnO). Structural and morphological investigations through X-ray diffraction and scanning electron microscopy confirmed the formation of NiAg-ZnO. UV-Vis diffuse reflectance spectroscopy revealed the decrease in the bandgap energy of NiAg-ZnO (2.65 eV) in comparison to pristine ZnO (3.1 eV). Interestingly, the rate of photodegradation of methylene blue and rhodamine B dye molecules under visible light irradiation are two to three times enhanced with NiAg-ZnO in comparison to Ag-ZnO. Enhanced visible light absorption and effective charge separation due to the synergistic metal-semiconductor interface formed by the embedment of NiAg bimetallic NPs on ZnO led to the improved photocatalytic activity. Experimental results are further confirmed through the first principle electronic band structure calculations. © 2021Item ZnSxSe1−x thin films: A study into its tunable energy band gap property using an experimental and theoretical approach(Elsevier Ltd, 2022) Ray, S.; Barman, B.; Darshan, C.; Tarafder, K.; Bangera, K.V.In recent times, ZnS and ZnSe thin films are drawing tremendous attention towards opto-electrical devices due to their optimal wide band gap energy. By alloying ZnS and ZnSe films to obtain ZnSxSe1−x thin films, the band gap of the ZnSxSe1−x film can be tuned to a value according to the device requirements. Herein, ZnSxSe1−x thin films were deposited on pre-cleaned glass substrates using a thermal evaporation system and the various properties of the obtained thin films were analyzed by altering the percentage of sulfur concentration in the films. The XRD analysis illustrated that the prepared films are polycrystalline in nature and oriented along cubic (1 1 1) plane. The deviation of (1 1 1) preferential peak position with composition ‘x’ along the absence of any secondary peaks confirms the formation of ternary ZnSxSe1−x thin films. DFT analysis verifies the formation of pristine ZnSxSe1−x alloy system. FESEM micrographs displayed that the ZnSxSe1−x thin films do not have any cracks or pinholes. EDAX analysis of the films revealed the existence of Zn, Se and S in an appropriate quantity. Optical analysis revealed the effective band gap tailoring of ZnSxSe1−x thin films. The band gap of the ZnSxSe1−x thin films increases from 2.59 eV to 3.38 eV as the composition ‘x’ varied from 0 to 1 and band composition was determined using the DOS plot obtained using VASP. © 2022 International Solar Energy SocietyItem Investigation of CdSe and ZnSe as Potential Back Surface Field Layers for CdTe-Based Solar Cells: A Study from First Principles Calculations(John Wiley and Sons Inc, 2023) Ray, S.; Tarafder, K.A class of II–VI semiconductors, especially CdTe, is a highly photo-reactive compound that would be suitable for photovoltaic applications. However, being a highly resistive material, CdTe produces considerable contact resistance and drastically reduces the efficiency of photovoltaic devices. Introducing a back surface field layer at the contact region may significantly improve the device's performance. This work investigates the suitability of using ZnSe and CdSe layer as a back-surface-field layer in CdTe-based solar cells through accurate electronic structure calculations using the hybrid-density functional theory method. The calculations show that both ZnSe/CdTe and CdSe/CdTe behave as type-II heterojunctions with band gaps of 2.0 and 1.1 eV, respectively. The Mulliken electronegativity method is used to determine the correct band edge positions concerning the vacuum level for all the pristine semiconductors and their interfaces. Calculation shows that a significant charge redistribution in the interface leads to the formation of an effective local field near the contact region for both ZnSe/CdTe and CdSe/CdTe heterostructures. This local field may help to separate the photogenerated electron–hole pairs in the active layer by pushing the opposite charges into the two different sections of the heterojunction. Additionally, the heterojunctions also exhibit better light-absorption characteristics in the visible light range. © 2023 The Authors. Advanced Theory and Simulations published by Wiley-VCH GmbH.Item Validation of ZnTe as back surface field layer for CdTe solar cells: A combined experimental and theoretical study(Elsevier Ltd, 2023) Ray, S.; Tarafder, K.An excellent back contact layer is one of the key requirements for thin-film solar cells with a high energy conversion efficiency. For a highly resistive compound such as CdTe thin-film, fabrication of contact with low electrical contact resistance along with a high electron affinity is very difficult. Herein, we have thoroughly investigated the possibility of using ZnTe as a back contact layer for CdTe-based solar cells through combined experimental and first-principle studies. CdTe and ZnTe thin films were deposited on the glass substrate. Detailed structural, morphological, elemental, electrical, and optical properties are investigated through different experimental techniques. Then p-ZnTe/n-CdTe heterojunction was fabricated, and junction properties were studied. Precise electronic band-structures were obtained for CdTe, ZnTe, and CeTe/ZnTe heterojunctions. The interface properties, band edge position, and band alignments were estimated by using the HSE06 hybrid functional method. Detailed theoretical results substantiate our experimental findings. © 2023 Elsevier B.V.