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This work presents a novel approach for high-efficiency modeling of composite halide perovskite solar cells using the Fractional Differential Quadrature (FDQ) method. The FDQ method is applied to solve the governing equations derived from continuity and Poisson equations describing charge transport in a specific perovskite structure (PCBM/CH3NH3GeI3/CuI) solar cell. Our simulations demonstrate high accuracy with an error margin of 10⁻⁸ compared to experimental data and significant computational efficiency compared to other experimental and numerical methods. A detailed parametric study investigated the influence of temperature, layer thickness, charge carrier mobilities, and bandgaps on key performance indicators, including short-circuit current (Jsc), open-circuit voltage (Voc), fill factor (FF), and power conversion efficiency (PCE). Key findings include a maximum Jsc with a 300 nm increase in HTL thickness, a 7.5% decrease in PCE with a 50 nm increase in ETL thickness. These results provide valuable insights for optimizing the design and fabrication of high-performance composite halide perovskite solar cells and demonstrate the potential of the FDQ method as a powerful tool for device modeling and optimization.
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http://dx.doi.org/10.1038/s41598-025-07633-y | DOI Listing |
Inorg Chem
September 2025
Institute of Inorganic and Analytical Chemistry, University of Münster, Corrensstraße 28/30, 48149 Münster, Germany.
Isovalent anion substitution has been shown to have a tremendous effect on the transport properties in lithium halide solid ionic conductors. Although sodium-ion solid state batteries based on chloride ionic conductors have recently gathered significant attention, investigations of anion substitution in sodium containing chlorides remain scarce. Here, we investigate the role of Br isoelectronic anion substitution in a perovskite-related compound with nominal composition of NaTaCl.
View Article and Find Full Text PDFACS Appl Mater Interfaces
September 2025
School of Chemistry & Materials Engineering, Fuyang Normal University, Fuyang 236037, China.
Halide perovskite quantum dots (QDs) have demonstrated outstanding performance in light-emitting applications. However, the performance of blue perovskite QDs lags far behind that of their red and green counterparts, especially those with color coordinates approaching (0.131, 0.
View Article and Find Full Text PDFAdv Mater
September 2025
Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic University, 7098 Liuxian Boulevard, Shenzhen, 518055, China.
Phase segregation remains one of the most critical challenges limiting the performance and long-term operational stability of wide-bandgap perovskite solar cells (PSCs). This issue is especially pronounced in 1.84 eV wide-bandgap (WBG) perovskites, where severe halide phase segregation leads to compositional heterogeneity and accelerated device degradation.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
Institute of Chemistry of OrganoMetallic Compounds (ICCOM), National Research Council of Italy (CNR), Via G. Moruzzi 1, 56124 Pisa, Italy.
Mixed-halide perovskites of formula MAPb(BrI), where MA is methylammonium, are of great interest for optoelectronic applications (particularly high-efficiency solar cells) due to their finely tunable bandgap, which enables precise control over light absorption. However, their stability remains a critical challenge, notably due to reversible photoinduced halide segregation. Under continuous illumination, this process leads to the formation of Br- and I-rich domains, which lower device performance by introducing low-bandgap regions that trap charge carriers.
View Article and Find Full Text PDFInorg Chem
September 2025
Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
Organic-inorganic hybrid thiocyanates include a variety of compositions and structure types. To develop a better understanding of the interactions that control the crystal structure in this family of materials, six hybrid thiocyanate halide compounds with the general formula ACd(SCN)X (A = CHNH, CHCHNH, CH(CH)NH, CH(CH)NH; X = Cl, Br) have been synthesized. Single crystal X-ray diffraction shows that five of the six compounds crystallize with triclinic 1̅ symmetry, the lone exception being (CH(CH)NH)Cd(SCN)Cl which adopts 2/ symmetry.
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