Numerical simulation and optimization of a CsPbI<sub>3</sub>-based perovskite solar cell to enhance the power conversion efficiency

Hossain, Md. Forhad; Toki, G. F. Ishraque; Alam, Intekhab; Pandey, Rahul; Samajdar, Dip Prakash; Rahman, Md. Ferdous; Islam, Md. Rasidul; Rubel, M. H. K.; Bencherif, H.; Madan, Jaya; Mohammed, Mustafa K. A.

doi:10.1039/d2nj06206b

Cited by 127 publications

(54 citation statements)

References 86 publications

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“…SCAPS-1D has been used to model the perovskite-based solar cells’ device properties. A good agreement between experimental findings and simulation results may be shown using SCAPS-1D. − These semiconductor formulas as eqs – include the Poisson equation (eq ), which corresponds the electrostatic potential to the overall charge density, the continuity formula for holes (eq ), and the continuity equation for electrons (eq ), and they are employed to determine solar cell quality attributes. Furthermore, by accounting for Shockle–Read–Hall (SRH) recombination statistics, this software simulates the device’s operation. , …”

Section: Materials and Methodologymentioning

confidence: 99%

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

et al. 2023

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The power conversion efficiency (PCE) of cesium lead halide (CsPbX3, X = l, Br, and Cl)-based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with conventional organic–inorganic halide perovskites. A combined material and device-related analysis is much needed to understand the working principle to explore the efficiency potential of CsPbX3-based PSCs. Therefore, here, density functional theory (DFT) and SCAPS-1D-based studies were reported to evaluate the photovoltaic (PV) performance of CsPbBr3-based PSCs. DFT is first applied to assess and extract structural and optoelectronic properties (band structure, density of states, Fermi surface, and absorption coefficient) of the considered absorber layer. The calculated electronic band gap (E g) of the CsPbBr3 absorber was 1.793 eV, which matched well with the earlier computed theoretical value. Additionally, the Pb 6p orbital contributed largely to the calculated density of states (DOS), and the electronic charge density map showed that the Pb atom acquired the majority of charges. In order to examine the optical response of CsPbBr3, optical characteristics were computed and correlated with electronic properties for its probable photovoltaic applications. Fermi surface computation showed multiband characters. Furthermore, to look for a suitable combination of the charge transport layer, a total of nine HTLs (Cu2O, CuSCN, P3HT, PEDOT:PSS, Spiro-MeOTAD, CuI, V2O5, CBTS, and CFTS) and six ETLs (TiO2, PCBM, ZnO, C60, IGZO, and WS2) are used considering the experimental E g (2.3 eV). The best power conversion efficiency (PCE) of 13.86% is reported for TiO2 and CFTS in combination with the CsPbBr3 absorber. The effects of operating temperature, series and shunt resistances, Mott–Schottky, capacitance, generation and recombination rates, quantum efficiency, and current–voltage density were also examined. The resulting PV properties were also compared with previously published data. Results reported in this study will pave the way for the development of high-efficiency all-inorganic CsPbBr3-based solar cells in the future.

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Section: Materials and Methodologymentioning

confidence: 99%

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

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“…Although the PCE of 2.81% reported in ref is slightly lower than the above-mentioned reports, it was found that the addition of potassium iodide (KI) can be beneficial in improving device stability against humidity. All of these inventions brought a breakthrough in the research on Cs 3 Bi 2 I 9 absorber, generating a lot of interest in the theoretical analysis of different configurations of PSCs with the help of the one-dimensional solar cell capacitance simulator (SCAPS-1D) over the past two years. − …”

Section: Introductionmentioning

confidence: 99%

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

et al. 2023

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Cs 3 Bi 2 I 9 as a solar absorber material is a strong contender for lead-free perovskite solar cells (PSCs). The presence of bismuth (Bi) in Cs 3 Bi 2 I 9 leads to the origin of interesting optoelectronic properties along with a suitable optical band gap and high absorption coefficient. However, further analysis of the crystal structure, optical, and electronic properties of this material is required for efficient photovoltaic (PV) applications. The potential of Cs 3 Bi 2 I 9 perovskite as an absorber layer for solar cells (SCs) was first analyzed by performing density functional theory (DFT) calculations to observe its structural, optical, and electronic properties. Band structure reveals an indirect band gap (2.42 eV), and density of states (DOS) data show good conductivity primarily contributed by the 5p and 6s orbital electrons of I and Bi atoms. Strong electronic charge buildup is seen in the electronic charge density map surrounding the I atom, as well as the covalent bonds between the I and Bi atoms. The frequency-dependent dielectric function and absorption calculations reveal that Cs 3 Bi 2 I 9 might be a potential material in optoelectronic and photovoltaic systems. We also performed numerical simulations using the one-dimensional solar cell capacitance simulator (SCAPS-1D) for 49 different PSC configurations with Cs 3 Bi 2 I 9 absorber, electron transport layers (ETLs) comprising WS 2 , indium−gallium−zinc oxide (IGZO), SnO 2 , ZnO, C 60 , TiO 2 , and phenyl-C61-butyric acid methyl ester (PCBM), and hole transport layers (HTLs) like Cu 2 O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, and CuI. Simulation results reveal that the Cu 2 O HTL exhibited the best power conversion efficiency (PCE) for all of the ETLs. Of the 49 configurations, the six best configurations with the Cu 2 O HTL and different ETLs were analyzed to study the effect of absorber and ETL thickness, series and shunt resistances, operating temperature, capacitance, Mott−Schottky, generation, and recombination rate on the PV performance. Current−voltage (J−V) characteristics and quantum efficiency (QE) were computed for all of these configurations to understand the impact of the absorber, ETL, and HTL on the PV parameters. This comprehensive simulation study will assist researchers in the fabrication of cheap and efficient PSCs without lead and open new horizons in the field of solar technology.

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“…Some commonly used ETLs for PSCs include TiO 2 , SnO 2 , ZnO, and PCBM, while commonly used HTLs include spiro-OMeTAD, PTAA, and PEDOT:PSS. 32–35 These materials have been extensively studied and optimized due to their compatibility with perovskite materials, high conductivity, and efficient charge transport. However, the choice of the ETL and HTL depends on the specific application and device architecture.…”

Section: Introductionmentioning

confidence: 99%

A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu₂FeSnS₄ as charge transport layers

et al. 2023

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

Abstract: In this study, we investigated the potential of CsPbI3 as an absorber material for use in perovskite solar cells (PSCs). To optimize the device, we used TiO2 as the electron...

Cited by 127 publications

References 86 publications

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu₂FeSnS₄ as charge transport layers

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

Abstract: In this study, we investigated the potential of CsPbI3 as an absorber material for use in perovskite solar cells (PSCs). To optimize the device, we used TiO2 as the electron...

Cited by 127 publications

References 86 publications

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr3 Perovskite Solar Cells

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr3 Perovskite Solar Cells

Photovoltaic Performance Investigation of Cs3Bi2I9-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu2FeSnS4 as charge transport layers

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

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu₂FeSnS₄ as charge transport layers