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

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...

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

CsSnI3 is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI3 has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI3 perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI3 is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI3-based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS2, CeO2, TiO2, ZnO, PCBM, and C60. Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI3/CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott–Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J–V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI3 absorber with suitable ETLs including ZnO, IGZO, WS2, PCBM, CeO2, and C60 ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI3 PSCs.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c00306

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI3 Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

Cs3Bi2I9 as a solar absorber material is a strong contender for lead-free perovskite solar cells (PSCs). The presence of bismuth (Bi) in Cs3Bi2I9 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 Cs3Bi2I9 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 Cs3Bi2I9 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 Cs3Bi2I9 absorber, electron transport layers (ETLs) comprising WS2, indium–gallium–zinc oxide (IGZO), SnO2, ZnO, C60, TiO2, and phenyl-C61-butyric acid methyl ester (PCBM), and hole transport layers (HTLs) like Cu2O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, and CuI. Simulation results reveal that the Cu2O HTL exhibited the best power conversion efficiency (PCE) for all of the ETLs. Of the 49 configurations, the six best configurations with the Cu2O 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. 

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

Recent achievements, based on lead (Pb) halide perovskites, have prompted comprehensive research on low-cost photovoltaics, in order to avoid the major challenges that arise in this respect: Stability and toxicity. In this study, device modelling of lead (Pb)-free perovskite solar cells has been carried out considering methyl ammonium tin bromide (CH3NH3SnBr3) as perovskite absorber layer. The perovskite structure has been justified theoretically by Goldschmidt tolerance factor and the octahedral factor. Numerical modelling tools were used to investigate the effects of amphoteric defect and interface defect states on the photovoltaic parameters of CH3NH3SnBr3-based perovskite solar cell. The study identifies the density of defect tolerance in the absorber layer, and that both the interfaces are 1015 cm-3, and 1014 cm-3, respectively. Furthermore, the simulation evaluates the influences of metal work function, uniform donor density in the electron transport layer and the impact of series resistance on the photovoltaic parameters of proposed n-TiO2/i-CH3NH3SnBr3/p-NiO solar cell. Considering all the optimization parameters, CH3NH3SnBr3-based perovskite solar cell exhibits the highest efficiency of 21.66% with the Voc of 0.80 V, Jsc of 31.88 mA/cm2 and Fill Factor of 84.89%. These results divulge the development of environmentally friendly methyl ammonium tin bromide perovskite solar cell.

https://www.mdpi.com/2079-4991/11/5/1218/pdf

Defect Study and Modelling of SnX3-Based Perovskite Solar Cells with SCAPS-1D

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Defect Study and Modelling of SnX3-Based Perovskite Solar Cells with SCAPS-1D