Comparative performance analysis of lead-free perovskites solar cells by numerical simulation

Abstract

Research of lead-free perovskite solar cells (PSCs) has gained attention with an urgent intent to eliminate toxic lead in perovskite materials. The prime intention of this research is to supplement the current research progress with a comparative analysis of various lead-free PSCs through numerical simulation analysis using solar cell capacitance simulator (SCAPS)-1D software. Lead-based toxicity and instability have been one of the major hurdles in restricting perovskite solar cells from being commercialized. This study caters in substituting the need for toxic lead (Pb)-based PSCs with more efficient Pb-free PSCs. The device simulation is carried out in the n– i– p configuration of FTO/[6,6]-phenyl-C61-butyric acid methyl ester/perovskite layer/poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine/Au using six distinct Pb-free perovskites. The impact of various active layers, including hole and electron transport thicknesses and the concentration of doping on solar device performances, has been minutely probed and optimized. CsSnI3 based PSC shows the best power conversion efficiency of 28.97% among all Pb-free devices. This makes very evident its probability to achieve high-performance Pb-free solar devices experimentally at par with lead-based perovskite solar cells in future research.

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

“…Furthermore, optical properties also vary from absorber to absorber which leads to solar energy absorption. The studied Cs 2 BiAgI 6 absorber had better optical properties which were evident from the performance of 16.23% of PCE in the case of FTO/PCBM/Cs 2 BiAgI 6 /PTAA/Au structure reported by Srivastava et al 72 From all the above reasons, we can conclude that our studied Cs 2 AgBiBr 6 solar cell shows better PCE than other studied similar solar absorbers, i.e. , Cs 2 AgBiBr 6 based different structured solar cells.…”

“…Table 6 shows that the presented optimum Cs 2 BiAgI 6 double perovskite-based solar cell shows a higher PCE value than the previously published Cs 2 BiAgX 6 device structure. Presented eight sets of device structures PCE are 19.99%, 21.55%, 21.59%, 20.42%, 21.52%, 21.43%, 17.47%, and 14.44% whereas previously published device structures such as FTO/PCBM/Cs 2 BiAgI 6 /PTAA/Au structure shows almost 16.23% PCE, 72 FTO/TiO 2 /Cs 2 BiAgI 6 /spiro-OMeTAD/Au structure shows around 2.43% PCE. 91 The V OC values of the presented solar structures are compatible with published device configurations.…”

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

“…The favorable band alignment of TiO 2 ( E g ~ 3.2 eV) ETL offers a higher current density while lower current in C 60 ( E g ~ 2 eV) ETL owing to unsatisfactory band alignment. Thus, the ETLs band alignment influences the flow of photogenerated electrons or holes in CsSnCl 3 -based PSCs, which is consistent with previous reports 57 , 70 .

Figure 7 Effect of ( a ) J–V , and ( b ) QE for six studied devices.

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“…The energy band gap defined by the difference between the conduction and valence bands is estimated to be ~ 1.0 eV using the GGA functional. The calculated band gap ( E g ) value is well justified with other reports using GGA/LDA functional 42 , but this value is much lower than some reported band gap values using non-local functional 41 , 57 . This underestimation of the band gap, especially for semiconductor materials using local functions like GGA and LDA, are widespread 61 , 62 .…”

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

“…TCO, ETLs, CBTS HTL, and Cs 2 BiAgI 6 Absorber Layer's Initial Input Parameters46,47 To obtain the optimal HTL, ETL, and back contact metal combination in this study, these variables are kept constant during the first optimization.…”