Faculty Publications
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Item Photo- and Electrocatalytic Reduction of CO2 over Metal-Organic Frameworks and Their Derived Oxides: A Correlation of the Reaction Mechanism with the Electronic Structure(American Chemical Society, 2022) Payra, S.; Ray, S.; Sharma, R.; Tarafder, K.; Mohanty, P.; Roy, S.A Ce/Ti-based bimetallic 2-aminoterephthalate metal-organic framework (MOF) was synthesized and evaluated for photocatalytic reduction of CO2 in comparison with an isoreticular pristine monometallic Ce-terephthalate MOF. Owing to highly selective CO2 adsorption capability, optimized band gaps, higher flux of photogenerated electron-hole pairs, and a lower rate of recombination, this material exhibited better photocatalytic reduction of CO2 and lower hydrogen evolution compared to Ce-terephthalate. Thorough probing of the surface and electronic structure inferred that the reducibility of Ce4+ to Ce3+ was due to the introduction of an amine functional group into the linker, and low-lying Ti(3d) orbitals in Ce/Ti-2-aminoterephthalate facilitated the photoreduction reaction. Both the MOFs were calcined to their respective oxides of Ce1-xTixO2 and CeO2, and the electrocatalytic reduction of CO2 was performed over the oxidic materials. In contrast to the photocatalytic reaction mechanism, the lattice substitution of Ti in the CeO2 fluorite cubic structure showed a better hydrogen evolution reaction and consequently, poorer electroreduction of CO2 compared to pristine CeO2. Density functional theory calculations of the competitive hydrogen evolution reaction on the MOF and the oxide surfaces corroborated the experimental findings. © 2022 American Chemical Society.Item 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 Temperature-dependent in situ Cd substitution at Zn sites in Cu2ZnSnS4 thin films via sol–gel method: Experimental and DFT insights(Elsevier B.V., 2025) Chennangod, S.; Ray, S.; P, A.S.; Tarafder, K.; Bhat, T.N.We report a systematic study of in situ cadmium (Cd) substitution at Zinc (Zn) sites in Cu2ZnSnS4 (CZTS) thin films synthesized via a scalable sol–gel route, with sulfurization carried out at 300 °C, 400 °C, and 500 °C. X-ray diffraction and Raman spectroscopy demonstrate that higher sulfurization temperatures along with increased Cd content progressively suppress the secondary Cu2SnS3 phase, while field-emission SEM and atomic force microscopy reveal enhanced grain growth and a smoother granular surface. UV–Vis absorption measurements show a continuous band-gap reduction from 1.43 eV in undoped CZTS to 1.20 eV at the highest Cd level, corroborated by a red shift in photoluminescence emission. X-ray photoelectron spectroscopy and density functional theory (GGA-PBE and HSE06) with orbital-projected density of states (p-DOS) analyses attribute this narrowing to localized Cd-induced states near the conduction band minimum and lattice expansion effects. Additionally, preliminary photovoltaic characterization demonstrated improved device performance for the Cd:CZTS solar cell compared to the pristine CZTS cell, exhibiting higher photocurrent density and enhanced external quantum efficiency. These results confirm that precise control of sulfurization temperature and Cd incorporation not only tailors the electronic structure and band gap but also suppresses undesirable secondary phases, offering a promising route to optimize kesterite thin films for high-efficiency photovoltaic applications. © 2025 Elsevier B.V.