Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs<sub>2</sub>BiAgI<sub>6</sub>-based perovskite solar cells with different charge transport layers

Hossain, M. Khalid; Arnab, A. A.; Das, Ranjit Chandra; Hossain, Khandaker Monower; Rubel, M. H. K.; Rahman, Md. Ferdous; Bencherif, H.; Emetere, Moses; Mohammed, Mustafa K. A.; Pandey, Rahul

doi:10.1039/d2ra06734j

Cited by 184 publications

(80 citation statements)

References 90 publications

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“…Table 6 presents a comparison of software simulations using SCAPS-1D and wxAMPS. The closeness between the two simulation results (especially FF and V oc ) obtained by wxAMPS and SCAPS-1D revealed the validation of obtained results, which are also inconsistent with earlier studies 56 , 80 .…”

Section: Resultscontrasting

confidence: 90%

“…The primary origin of R SH is the defects formed during the manufacturing process. The structure becomes a low-resistance path for current flow at a higher R SH value 56 , 80 . Herein, the V OC increased with shunt resistance up to 8000 Ω cm 2 while the J SC was found almost constant as observed in the previous investigation 81 .…”

Section: Resultsmentioning

confidence: 99%

“…The energy levels generated mid-level of the valence-conduction band cause electron–hole recombination within the devices noticeably. The PSCs’ recombination rate distribution can be non-uniform due to grain boundaries and device manufacturing flaws 56 , 80 .…”

Section: Resultsmentioning

confidence: 99%

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

Hossain

Toki

Kuddus

et al. 2023

Sci Rep

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231

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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.

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Section: Resultscontrasting

confidence: 90%

Section: Resultsmentioning

confidence: 99%

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

Hossain

Toki

Kuddus

et al. 2023

Sci Rep

Self Cite

231

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“…In addition, the excellent absorption coefficient and electron affinity of CBTS HTLs have also been noted in earlier studies as being reasons for their favorable characteristics. 40 This study is mainly an extension of our previous study in which we simulated ninety-six combinations of different solar device structures and selected eight optimum devices based on their excellent characteristics and promising performance parameters. 40 To further optimize the performance parameters of the best six SC structures, we checked the different optoelectronic properties and the effect of the thickness and interface properties of the absorber, ETL, and HTL in this work.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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Lead-free Cs2BiAgI6 has garnered a lot of research interest recently due to its suitability as a potential absorber layer in the solar cell (SC) architecture owing to its low cost, good stability, and high efficiency. The main highlight of this research work includes the photovoltaic (PV) performance enhancement of Cs2BiAgI6 double perovskite solar cells (PSCs) by optimizing the optoelectronic parameters of the absorber, electron transport layer (ETL), hole transport layer (HTL), and various interface layers. Solar Cell Capacitance Simulator One dimension (SCAPS-1D) numerical simulation was used to optimize the performance of Cs2BiAgI6 absorber-based SCs consisting of copper barium thiostannate (CBTS) as the HTL and TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 as ETLs. The role of the non-lead cesium-based halide perovskite absorber layer in the improvement of the SC performance was systematically investigated through a variation in the thickness, doping density, and defect density of the absorber layer, ETL, and HTL. The performance of the investigated device architectures is largely dependent on the thickness of the absorber layer, acceptor density, defect density, and the combination of different ETLs and HTLs. We found that TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 ETL-based optimized devices recorded a power conversion efficiency (PCE) of 23.14, 23.71, 23.69, 22.97, 23.61, and 21.72%, respectively. Furthermore, the effect of series and shunt resistances, temperature, capacitance, and Mott–Schottky for the six optimized devices was estimated along with the computation of the corresponding generation and recombination rates, current density–voltage (J–V), and quantum efficiency (QE) characteristics. The PV parameters obtained from this comprehensive analysis are finally compared with the earlier published theoretical and experimental reports on Cs2BiAgI6 absorber-based SCs.

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“…First, the Pb-based PSCs (e.g., FAPbI 3 , MAPbI 3 ) are toxic in nature, which has an adverse impact on human, animal, and plant survival. − Second, the Pb-based PSCs are unstable owing to environmental influence (moisture and oxygen), thermal stress, mechanical fragility, and so forth. These limitations of Pb-based high-efficiency PSCs have prompted the research community working in PV technology to look for novel PSCs which are stable, non-toxic, and environmentally friendly. − …”

Section: Introductionmentioning

confidence: 99%

Halide Composition Engineered a Non-Toxic Perovskite–Silicon Tandem Solar Cell with 30.7% Conversion Efficiency

Pandey

Bhattarai

Sharma

et al. 2023

ACS Appl. Electron. Mater.

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Since the conversion efficiency of silicon (Si)-based solar cells stagnates at 26.7% in the literature, extensive research and development activities are carried out on perovskite silicon-based tandem solar cells. However, the presence of lead (Pb) and the instability of perovskite prevent their large-scale implementation in the photovoltaic industry. Therefore, it is important to replace the hazardous material (Pb) in perovskite top cells to design non-toxic perovskite–silicon tandem solar cells. The current work yields much-needed studies to develop a non-toxic perovskite–silicon-based tandem solar cell. For the first time, methylammonium tin mixed halide (MASnI3–x Br x )-based materials are comprehensively investigated and optimized with respect to different halide compositions, absorber layer thickness, and bulk defect density in standalone configurations, followed by the development of a lead-free MASnI2Br1–Si-based tandem solar cell. The transfer matrix method and current matching techniques are used to design the two-terminal monolithic tandem cell, which showed a maximum conversion efficiency of 30.7% with an open circuit voltage (V OC) of 2.14 V. The results outlined in this manuscript will pave the way for the progress of highly efficient, non-toxic perovskite–silicon tandem solar cells.

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Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs₂BiAgI₆-based perovskite solar cells with different charge transport layers

Abstract: Here a combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 lead-free double perovskite-based solar cells from ninety-six device structures using various electron and hole charge transport layers.

Cited by 184 publications

References 90 publications

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

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

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

Halide Composition Engineered a Non-Toxic Perovskite–Silicon Tandem Solar Cell with 30.7% Conversion Efficiency

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Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers

Abstract: Here a combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 lead-free double perovskite-based solar cells from ninety-six device structures using various electron and hole charge transport layers.

Cited by 184 publications

References 90 publications

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

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

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

Halide Composition Engineered a Non-Toxic Perovskite–Silicon Tandem Solar Cell with 30.7% Conversion Efficiency

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Product

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Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs₂BiAgI₆-based perovskite solar cells with different charge transport layers

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