Faculty Publications
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Item Innovative structural engineering of sustainable and environment-friendly Cu2ZnSnS4 solar cell for over 20% conversion efficiency(John Wiley and Sons Ltd, 2022) Prabhu, S.; Pandey, S.K.; Chakrabarti, S.Kesterite Cu2ZnSnS4(CZTS) thin-film technology has been comprehensively investigated over the last decade as a promising candidate in the field of photovoltaic technologies. However, despite numerous strategies to improve the performance, the efficiencies remain stagnant at around 11%. Poorly optimized absorber/buffer interface, non-absorption of higher wavelength photons, and non-ohmic back contact are the primary reasons for the poor performance of the CZTS solar cell. The authors of this paper propose a cadmium-free buffer layer, multiple quantum wells (MQWs) structure, and a back surface field (BSF) layer to overcome these issues, respectively. In this study, the buffer layer, zinc oxysulfide (Zn[O1−xSx]) is considered as an alternative to toxic Cadmium Sulfide (CdS) for better band alignment with the CZTS absorber layer. Cu2ZnSn(SxSe1−x)4 (CZTSSe) is used as a quantum well material in MQWs to increase photon absorption in CZTS solar cells. Tin selenide (SnSe) is used as the BSF layer to reduce the effect of non-ohmic back contact and to improve the open-circuit voltage (Voc) of MQW incorporated CZTS solar cells. Detailed analysis and optimization of the modified structure with higher performance are presented. The simulation results obtained provide imperative guidelines for the fabrication of high-efficiency CZTS solar cells using non-toxic and earth-abundant materials. © 2022 John Wiley & Sons Ltd.Item Improvement in Performance of InAs Surface Quantum Dot Heterostructure-Based H2S Gas Sensor by Introducing Buried Quantum Dot Layer(Institute of Electrical and Electronics Engineers Inc., 2023) Mantri, M.R.; Panda, D.P.; Punetha, D.; Pandey, S.K.; Singh, V.P.; Pandey, S.K.; Chakrabarti, S.In this work, we have demonstrated InAs surface quantum dot (SQD)-based H2S gas sensors. The epitaxial growth of the strain-coupled and uncoupled InAs/GaAs QD heterostructures is done using the solid-source molecular beam epitaxy (MBE) tool. For both types of heterostructures, the coverage of the InAs monolayer (ML) for the SQD layer varies from 0.9 to 2 ML. The ML coverage of the buried quantum dots (BQDs) layer for the coupled heterostructures is kept constant (2.7 ML). The atomic force microscopy (AFM) results demonstrated that the coupled heterostructures have higher quantum dot (QD) density in the SQDs layer in comparison to the uncoupled one due to strain propagation from the BQDs toward the SQD layer. The sensor fabricated using the coupled heterostructure with 2 ML SQDs has demonstrated better performance than the uncoupled one for various concentrations (1-1000 ppm) of hydrogen sulfide (H 2S) gas due to inter-dot carrier tunneling between BQDs and SQDs layer. The coupled InAs gas sensor showed the best sensing properties at room temperature (45.9% sensor response at 100 ppm H2S ). We have demonstrated the selectivity of the sensor toward H 2S among various target gases like CO, CO2 , N2O , and NO 2 and the stability over a longer period of time with only 3% deviation (within acceptable limit). These findings have the potential to promote the fabrication of high-performance gas sensors using SQDs-based coupled heterostructures. © 2001-2012 IEEE.Item Unveiling the Potential of Bismuth Oxy-Iodide (BiOI)-Based Photovoltaic Device for Indoor Light Harvesting(Institute of Electrical and Electronics Engineers Inc., 2023) Manjhi, S.; Siddharth, G.; Pandey, S.K.; Sengar, B.S.; Dwivedi, P.; Garg, V.Indoor photovoltaics (IPVs) have piqued the interest of many because of their potential to power small and portable electronics and photonic devices. This work investigates one of the exemplary perovskite inspired materials (PIMs), bismuth oxy-iodide (BiOI). In order to explore the potential of BiOI in the indoor environment, the baseline model of BiOI device [indium tin oxide (ITO)/NiOx/BiOI/ZnO/Contact] is developed using the experimental results of a recent study with a power conversion efficiency (PCE) of 4%. The performance of the proposed device is fine-tuned by investigating the effect of: 1) absorber thickness and defect density and 2) valence band offset (VBO) between the hole transport layer (HTL) and absorber interface (NiOx/BiOI) along with the interface defect density. Furthermore, the series and shunt resistance of the device is optimized. Additionally, the performance of the optimized device is investigated under different WLED light intensities. Finally, after optimizing the device under WLED illumination, the best performance parameters achieved are Jsc : 1.83 mA/cm2, Voc : 1.33 V, FF: 85.91%, and PCE: 40%. Moreover, the optimized device performance under different indoor light sources: WLED, halogen, and compact fluorescent lamps (CFLs), has been performed to estimate the performance under widely utilized lighting sources. © 1963-2012 IEEE.Item Unveiling the Potential of Cs3Sb2ClxI9-x-Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation(John Wiley and Sons Inc, 2024) Manjhi, S.; Siddharth, G.; Pandey, S.K.; Sengar, B.S.; Garg, V.Lead-free Perovskite-inspired materials (PIM) have become the most promising candidate for indoor photovoltaics (IPV) because of their low toxicity and high performance. In this study, the potential of one of the lead-free PIMs, Cesium antimony chloride iodide (Cs3Sb2ClxI9-x), is explored for IPV devices. Recent experimental research work on a Cs3Sb2ClxI9-x− based solar cell with a power conversion efficiency (PCE) of 3.7% is considered for the baseline model development. The device performance is further optimized by investigating 1) absorber thickness and defect density, 2) band alignment of Electron Transport Layer (ETL)/Absorber, ETL Doping concentration and absorber/ETL interface defect density, 3) band alignment of Hole Transport Layer (HTL)/Absorber, HTL Doping concentration, and absorber/HTL interface defect density, 4) work function of metal contacts, 5) series and shunt resistances. After device optimization, the simulated device under 1000 lux WLED is able to achieve Jsc, Voc, FF, and PCE of 1.8 mA cm−2, 1.46 V, 89.3%, and 45.05%, respectively. Further, an evaluation of the performance of the optimized device under various indoor light sources, including White Light Emitting Diode (WLED), halogen, and Compact Fluorescent Lamp (CFL), is conducted in order to assess its performance under widely utilized lighting conditions. © 2024 Wiley-VCH GmbH.Item Comprehensive Modeling of High-Performance All-Inorganic Cs2TiBr6-Based Perovskite Solar Cells(John Wiley and Sons Inc, 2024) Kumar, S.; Thiyyakkandy, J.; Yadav, A.K.; Vinturaj, V.; Garg, V.; Prabhu, S.; Pandey, S.K.The perovskites are desirable materials for photovoltaic and other renewable green energy technologies. Lead-based perovskite solar cells (PSC) have recently gained considerable attention due to the abrupt rise in power conversion efficiency, but lead's well-known toxicity prevents its large-scale commercialization. One compelling option is Cs2TiBr6, which offers a nontoxic alternative. Herein, the electronic and optical characteristics of Cs2TiBr6 absorber material using density functional theory employing the WIEN2K tool are investigated. The energy band structure of Cs2TiBr6 shows an indirect bandgap of 2.2 eV. Additionally, optical properties are calculated, and the suitability of this material as an absorber for indoor and outdoor photovoltaic devices is investigated. The Cs2TiBr6 material has a peak absorption coefficient of 39.57 × 104 cm−1 and optical conductivity of 1.98 × 1015s−1, demonstrating its suitability as an absorber material. After that, a PSC is modeled using SCAPS-1D by using the computed parameters. The performance of the modeled perovskite is enhanced by optimization of various parameters, resulting in the achievement of a high-performance Cs2TiBr6-based PSC, boasting a power conversion efficiency of 19.9% for air mass AM1.5 G spectra and power conversion efficiency of 16.76% for light emitting diode and 17.18% for incandescent light for indoor light conditions. © 2024 Wiley-VCH GmbH.Item Enhancement of Functionalized 1T-NbS2 Monolayer Properties for the Superior Anode of Na-Ion Batteries(Institute of Electrical and Electronics Engineers Inc., 2025) Jasil, T.K.; Yadav, A.K.; Maurya, G.K.; Garg, V.; Pandey, S.K.One of the most important factors influencing the performance of Na-ion batteries (NIBs) is the anode’s quality. Currently, NIB anodes have numerous disadvantages, including low capacity, rapid volume change, temperature variable conductivity and poor thermal/chemical stability. In this work, the electronic and transport properties of undoped, doped and defective 1T-NbS2 monolayers were investigated using density functional theory calculations. The maximum quantum capacitance of 1T-NbS2 with S-vacancy (VS-NbS2) changes from 20.49 to 16.92 ?F/cm2 across temperature ranges of 200 K to 1000 K, indicating its suitability as anode with temperature-stable capacity. The 1T-NbS2 monolayers exhibit high electrical conductivity with less than 6% fluctuation across a temperature range of 200 K to 1000 K, indicating thermally stable conductance. The 1T-NbS2 layered structure has substantially larger interlayer spacing of 0.615 nm than the size of Na ion (0.095 nm), as well as a relatively tiny variation (0.05 eV for VS-NbS2) in cohesive energies between sodiated and de-sodiated phases, making it a good choice for anodes. For VS-NbS2, the seebeck coefficient ranges from -5 to -40 ?V/K, which is often obtained by the most commonly used Na-metal anode, demonstrating its appropriateness as anode. According to our findings, 1T-NbS2 is a great option for thermally stable NIB electrode applications. © 2002-2012 IEEE.Item Optimization of Quantum Capacitance of Functionalized VS2 Monolayer Electrodes to Shrink Hybrid Supercapacitors for On-Chip Energy Sources(American Chemical Society, 2025) Yadav, A.K.; Thiyyakkandy, J.; Singh, R.; Das, P.P.; Ajith, K.M.; Pandey, S.K.Quantum capacitance (CQ) of the electrodes plays an important role in enhancing the performance of supercapacitors by directly affecting the overall capacitance. In this study, several approaches including doping, creating vacancy, and adsorption have been used to enhance the CQ of the vanadium disulfide (VS2) electrode using density functional theory calculation. The undoped VS2 monolayer shows a maximum CQ value of 20.19 ?F/cm2. After creating V-vacancy (Vv) in the VS2 monolayer lattice, the CQ value increased to 35.61 ?F/cm2, which is the highest among all doped and defective VS2 lattices at room temperature. When we use VS2 electrodes for supercapacitors, generally ion adsorption occurs at the electrode surface, showing the necessity to investigate the adsorption of alkali/alkaline atoms (Li, Na, K, and Mg) at the VS2 surface to know the change in different properties of the electrode. It is found that generally CQ reduces due to the adsorption of alkali/alkaline atoms at the surface, but the K-adsorption at S-vacancy (Vs) VS2 demonstrated the increment of CQ value from 21.75 to 35.32 ?F/cm2 at room temperature. Additionally, the variation of the adsorption distance of the K atom at the Vs-VS2 surface revealed an optimum distance of value 3.5 Å, indicating that the K atom (radius = 2.43 Å) stabilizes just above the VS2 surface. Moreover, augmentation in CQ was seen with a decrease in temperature and attained a value of 49.96 ?F/cm2 at 100 K. The calculated CQ and open-circuit voltage (OCV) duly confirmed that the K-adsorbed Vs-VS2 is a potential candidate for the anode of hybrid supercapacitors as it has a maximum CQ value at the positive side of the electrochemical potential and an average OCV value of +0.615 V. This study reveals that the CQ of the VS2 electrode can be increased to minimize the size of high-performance hybrid supercapacitors for its application as an on-chip energy source. © 2025 American Chemical Society.Item Insights into the potential of Sb alloyed Cu2AgBiI6-based solar cells: For efficient indoor energy-harvesting(Elsevier Ltd, 2025) Kumar, A.; Siddharth, G.; Dwivedi, P.; Pandey, S.K.; Sengar, B.S.; Garg, V.Recently, indoor photovoltaics have attracted significant attention due to their remarkable capability to generate power from indoor light sources. This work investigates the performance of perovskite-inspired material Sb alloyed Cu2AgBiI6 (CABI-Sb) based indoor photovoltaic device, which has shown a power conversion efficiency of 9.53 %, reported in a recent experimental study by B. Al-Anesi et al. The baseline model of the CABI-Sb device structure (FTO/TiO2/CABI-Sb/Spiro-OMeTAD/Au) is developed in SCAPS-1D using the earlier reported experimental data. Baseline model parameters under WLED illumination are Jsc: 128.2 µA/cm2, Voc: 0.51 V, FF: 66.57 %, and PCE: 9.53 %, with a minor deviation of less than 1 %, which validates the developed model with experimental data. The performance of the device is fine-tuned by optimizing 1) Absorber thickness and defect density 2) Electron Transport Layer (ETL) doping density, conduction band offset (CBO) and interface defect density between the ETL/absorber (TiO2 /CABI-Sb) interface, 3) Hole Transport Layer (HTL) doping density, valence band offset (VBO) and interface defect density between HTL/absorber (CABI-Sb/Spiro-OMeTAD) interface, 4) work function of contacts, and 5) Series and shunt resistance were optimized. The performance parameters of the optimized device under the WLED illumination are Jsc: 1.84 mA/cm2, Voc: 1.60 V, FF: 86.78 %, and PCE: 49.31 %. A remarkable improvement in PCE is achieved from 9.53 % to 49.31 %. Further, to validate the suitability of the optimized device under different indoor environments, optimized device performance is evaluated under different lux intensities of WLED (6500 K), WLED (2700 K), compact fluorescent light (CFL), and halogen. © 2024 International Solar Energy Society