Faculty Publications
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Item Designing Reaction Coordinate for Ion-Induced Pore-Assisted Mechanism of Halide Ions Permeation through Lipid Bilayer by Umbrella Sampling(American Chemical Society, 2023) Mathath, A.V.; Das, B.K.; Chakraborty, D.Ion permeation mechanism through lipid membranes helps to understand cellular processes. We propose new reaction coordinates that allow ions to permeate according to their water affinity and interaction with the hydrophilic layer. Simulations were done for three different halides (F-, Cl-, and I-) in two different lipid bilayers, 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1,2-dinervonoyl-sn-glycero-3-phosphocholine (DNPC). It is found that the involvement of the water molecules decreases the free energy barrier. The ions were found to follow different pathways for permeation. Formation of proper pores required a collaboration effort of the hydration shell water molecules and the hydrophilic lipid layer, which was favored in the case of Cl- ions. The optimum charge density and good water affinity of Cl- with respect to F- and I- ions helped to form the pore. The effect was prominently seen in the case of DNPC membrane because of its higher hydrophobic thickness. The umbrella sampling results were compared with other methods such as the Markov state model (MSM) and well-tempered metadynamics (WT-metaD). © 2023 American Chemical Society.Item Performance analysis of hybrid perovskite solar cells based on different halide ions(Elsevier Ltd, 2025) Jarwal, D.K.; Mishra, A.K.; Dubey, C.; Jangid, A.K.; Bhargava, K.; Kumar, R.; Rawat, G.Here, we have investigated the importance of incorporating different halide ions into perovskite material of the hybrid perovskites-based solar cells (PSCs) and optimized the performance of the PSCs. The n-i-p device structure as FTO/ZnOS/Absorber Material/CuO/Au, is used, where ZnOS and CuO are as electron and hole transport layers, respectively. The CH3NH3PbI3, CH3NH3PbBr3 and CH3NH3PbI3?xClx are exploited as an active absorber layer, with FTO and Au serving as front and back electrodes, respectively. Their performance is studied in terms of various performance parameters viz. Open-circuit voltage (Voc), short circuit current density (Jsc), fill factor (FF), and power conversion efficiency (PCE). Moreover, a systematic optimization and comparison is conducted to examine the influence of perovskite layer thickness, defect density, and operating temperature on the performance of the three modelled PSCs. The results show that CH3NH3PbI3 based hybrid PSC exhibits the highest PCE of 25.34 % at 300 K, at a defect density of 1015cm?3 and absorber layer thickness of 600 nm. The other key parameters include VOC of 1.15 V, JSC of 25.21 mA/cm2 and FF of 86.4 %. The analysis highlights the importance of numerical simulations in predicting the influence of structural variations in perovskite materials on performance of the hybrid perovskite solar cells. © 2025 Elsevier Ltd