CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI3 absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap (Eg) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI3 absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charges also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI3. Furthermore, we used IGZO, SnO2, WS2, CeO2, PCBM, TiO2, ZnO, and C60 as the electron transport layers (ETLs) and Cu2O, CuSCN, CuSbS2, Spiro-MeOTAD, V2O5, CBTS, CFTS, P3HT, PEDOT:PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI3/ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO2/CsPbI3/CBTS/Au, was identified, which exhibited an efficiency of 17.9%. The effect of the absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance–voltage, current density–voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation results.

/pdf/effect-of-various-electron-and-hole-transport-layers-on-the-1dgawuq9.pdf

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI3-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

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. 

/pdf/an-extensive-study-on-multiple-etl-and-htl-layers-to-design-2sbx44dv.pdf

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

https://link.springer.com/content/pdf/10.1007/s12598-020-01691-z.pdf

A brief review of hole transporting materials commonly used in perovskite solar cells

Organic–inorganic hybrid perovskite solar cells (PSCs) have made unprecedented progress in the past ten years, the power conversion efficiency of which increased from 3.8% in 2009 to 25.5% in 2020. The choice of hole transport layers (HTLs) is a key factor for achieving efficient and stable PSCs. Recently, 2,2′,7,7′-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9′-spirobifluorene (spiro-OMeTAD) has been proven to be the most suitable small molecule HTL material in n–i–p PSCs. However, the conductivity and hole mobility of spiro-OMeTAD are dependent on the dopants. Bis(trifluoromethane)sulfonamide lithium salt (LiTFSI) and 4-tert-butylpyridine (TBP) have become the standard HTL dopants to improve the charge transport properties of n–i–p PSCs. Both of these two dopants are effective but have a negative impact on the device stability (induced by ion migration, hygroscopicity, and corrosiveness). In response, lots of efforts have been devoted to the development of alternative and new dopants. In this review, the influence of different doping strategies and corresponding doping mechanisms on device performance and stability was mainly discussed. The stability issues of doped spiro-OMeTAD based PSCs were also described. Finally, we proposed some possible future research goals for dopants based on these existing results to obtain long-lasting and high-efficiency PSCs.

Strategies of modifying spiro-OMeTAD materials for perovskite solar cells: a review

Replacing the dominated hole transport material (HTM), doped Spiro-OMeTAD, in state-of-the-art perovskite solar cells (PSCs) is a challenge but an urgent issue for commercialization of this technol...

Multifunctional Two-Dimensional Conjugated Materials for Dopant-Free Perovskite Solar Cells with Efficiency Exceeding 22%

Highly Stable and Efficient Perovskite Solar Cells with 22.0% Efficiency Based on Inorganic–Organic Dopant-Free Double Hole Transporting Layers

https://onlinelibrary.wiley.com/doi/pdf/10.1002/solr.202070014

Electron Transporting Bilayer of SnO 2 and TiO 2 Nanocolloid Enables Highly Efficient Planar Perovskite Solar Cells

The invention relates to a manufacturing method of a nanometer particle film used for a flexible perovskite solar cell. The method comprises the following steps of using a precursor solution containing chlorine to soak nanometer particles so as to carry out preprocessing, and acquiring the preprocessed nanometer particles; dispersing the acquired nanometer particles in a solvent and acquiring a nanometer particle dispersion liquid; and depositing the nanometer particle dispersion liquid into a film, drying the solvent and acquiring the nanometer particle film. By using the manufacturing method, under a low temperature, a compacted film can be acquired. And the method is suitable for perovskite solar cell manufacturing on various kinds of flexible substrates. The nanometer particle film is used for the flexible perovskite solar cell and stability of the solar cell can be increased. Simultaneously, the flexible perovskite solar cell possesses excellent photoelectric conversion efficiency.

Nanometer particle film used for flexible perovskite solar cell and manufacturing method thereof, and the flexible perovskite solar cell

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Highly Stable and Efficient Perovskite Solar Cells with 22.0% Efficiency Based on Inorganic–Organic Dopant-Free Double Hole Transporting Layers

Electron Transporting Bilayer of SnO 2 and TiO 2 Nanocolloid Enables Highly Efficient Planar Perovskite Solar Cells

Nanometer particle film used for flexible perovskite solar cell and manufacturing method thereof, and the flexible perovskite solar cell