An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells

Abstract

Cesium tin chloride (CsSnCl3) is a potential and competitive absorber material for lead-free perovskite solar cells (PSCs). The full potential of CsSnCl3 not yet been realized owing to the possible challenges of defect-free device fabrication, non-optimized alignment of the electron transport layer (ETL), hole transport layer (HTL), and the favorable device configuration. In this work, we proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium–gallium–zinc–oxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO2), titanium dioxide (TiO2), zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide (CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSCN, CuSbS2, Spiro MeOTAD, CBTS, CFTS, P3HT, PEDOT:PSS. Simulation results revealed that ZnO, TiO2, IGZO, WS2, PCBM, and C60 ETLs-based halide perovskites with ITO/ETLs/CsSnCl3/CBTS/Au heterostructure exhibited outstanding photoconversion efficiency retaining nearest photovoltaic parameters values among 96 different configurations. Further, for the six best-performing configurations, the effect of the CsSnCl3 absorber and ETL thickness, series and shunt resistance, working temperature, impact of capacitance, Mott–Schottky, generation and recombination rate, current–voltage properties, and quantum efficiency on performance were assessed. We found that ETLs like TiO2, ZnO, and IGZO, with CBTS HTL can act as outstanding materials for the fabrication of CsSnCl3-based high efficiency (η ≥ 22%) heterojunction SCs with ITO/ETL/CsSnCl3/CBTS/Au structure. The simulation results obtained by the SCAPS-1D for the best six CsSnCl3-perovskites SC configurations were compared by the wxAMPS (widget provided analysis of microelectronic and photonic structures) tool for further validation. Furthermore, the structural, optical and electronic properties along with electron charge density, and Fermi surface of the CsSnCl3 perovskite absorber layer were computed and analyzed using first-principle calculations based on density functional theory. Thus, this in-depth simulation paves a constructive research avenue to fabricate cost-effective, high-efficiency, and lead-free CsSnCl3 perovskite-based high-performance SCs for a lead-free green and pollution-free environment.

Design and Simulation of Cs2BiAgI6 Double Perovskite Solar Cells with Different Electron Transport Layers for Efficiency Enhancement

“…However, most of the ETLs show a small rise in FF and PCE with increasing N D because a higher value of the N D of the ETL makes charge extraction and transmission at the ETL/Cs 2 BiAgI 6 contact more feasible. Due to the large series resistance at the lower N D of the ETL, the performance of the PSC degrades. , The optimum N D of ZnO, PCBM, TiO 2 , IGZO, SnO 2 , and WS 2 is set at 10 16 , 2.93 × 10 16 , 9 × 10 17 , 10 19 , 10 17 , and 10 17 cm –3 for further optimization.…”

“…Due to the large series resistance at the lower N D of the ETL, the performance of the PSC degrades. 64,65 The optimum N D of ZnO, PCBM, TiO 2 , IGZO, SnO 2 , and WS 2 is set at 10 16 , 2.93 × 10 16 , 9 × 10 17 , 10 19 , 10 17 , and 10 17 cm −3 for further optimization.…”

“…12,31 In particular, the ETL is a crucial part of a PSC since it blocks the holes in addition to extracting the electrons from the perovskite absorber. 32 Due to its broad band gap and chemical stability, TiO 2 has been regarded as a notable ETL material since the invention of dye-sensitized solar cells (DSSCs). 33−35 On the other hand, the HTL has an impact on solar device manufacturing cost, stability, and efficiency.…”

“…The selection of the appropriate combinations of the electron transport layer (ETL) and hole transport layer (HTL) can become the dominant factor in boosting the PCE of these emerging devices. Moreover, photovoltaic parameters such as the open-circuit voltage ( V OC ), short-circuit current density ( J SC ), fill factor (FF), and PCE are primarily affected by the thickness of the ETL, HTL, and photoactive layer as well as by their interface and phase-matching characteristics. , In particular, the ETL is a crucial part of a PSC since it blocks the holes in addition to extracting the electrons from the perovskite absorber . Due to its broad band gap and chemical stability, TiO 2 has been regarded as a notable ETL material since the invention of dye-sensitized solar cells (DSSCs). − On the other hand, the HTL has an impact on solar device manufacturing cost, stability, and efficiency .…”

Numerical simulation and optimization of a CsPbI3-based perovskite solar cell to enhance the power conversion efficiency

“…[6][7][8] However, the primary challenges for their extensive commercial uses are the volatility and thermally instability of the organic cations. [8][9][10][11][12][13][14][15][16] Conversely, inorganic CsPbX 3 (X = Br, I) perovskites have remarkable compositional stability, and therefore, they can greatly contribute to the development of solar cells. 17 Especially, CsPbI 3 has attracted considerable interest among the inorganic halide perovskites due to its enhanced thermal stabilities and suitable band gap (B1.7 eV) for application in highly-effective tandem solar cells.…”