Compositional Investigation for Bandgap Engineering of Wide Bandgap Triple Cation Perovskite

Sala, Jacopo; Heydarian, Maryamsadat; Lammar, Stijn; Abdulraheem, Yaser; Aernouts, Tom; Hadipour, Afshin; Poortmans, Jef

doi:10.1021/acsaem.1c00810

Cited by 20 publications

(20 citation statements)

References 33 publications

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“…The bandgaps of Cs-FA-MA based HOIPs could be adjusted to the ideal range 1.60–1.76 eV for the top part in tandem cells as well. For instance, the candidates Cs 0.392 FA 0.016 MA 0.592 Cr 0.383 Sr 0.347 Sn 0.270 Br 1.171 I 1.829 , and Cs 0.445 FA 0.161 MA 0.394 Pd 0.508 Cr 0.228 Sn 0.263- Br 1.094 I 1.906 , were found with 1.67 eV bandgap, which were non-Pb substitutes of Cs 0.15 FA 0.17 MA 0.68 PbBr 0.6 I 2.4 investigated by Sala et al 38 And 136 Cs-FA-MA based candidates are listed in Table S10 . As for the HOIPs with bandgap 1.20 eV, 39 − 41 the non-Pb candidates MA 0.815 FA 0.185 Sn 0.927 Ge 0.073 I 3 (1.22 eV) and MA 0.861 FA 0.139 Sn 0.914 Ge 0.086 I 3 (1.22 eV) were found, as compared to the experimental samples, e.g., FA 0.55 MA 0.45 Sn 0.55 Pb 0.45 I 3 (1.24 eV), 42 FA 0.5 MA 0.5 Sn 0.5 Pb 0.5 I 3 (1.20 eV), 43 and FA 0.83 Cs 0.17 Pb 0.3 Sn 0.7 I 3 (1.23 eV).…”

Section: Resultsmentioning

confidence: 86%

“…We also expanded our studies to several specific HOIP chemical systems to provide potential candidates for experimental researchers. For example, from our searching results, we found that the candidates Cs 0.334 FA 0.266 MA 38 And 136 Cs-FA-MA based candidates are listed in Table S10. As for the HOIPs with bandgap 1.20 eV, 39−41 the non-Pb candidates M A 0 .…”

Section: Methodsmentioning

confidence: 99%

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Inverse Design of Hybrid Organic–Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress

et al. 2022

ACS Omega

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Hybrid organic–inorganic perovskites (HOIPs) have shown the encouraging development in solar cells that have achieved excellent device performance. One of the most important issues has been focused on finding Pb-free candidates with suitable bandgaps, which could accelerate the commercialization of environmentally friendly HOIP-based cells. Herein, we propose a new inverse design method, proactive searching progress (PSP), to efficiently discover potential HOIPs from universal chemical space by combining machine learning (ML) techniques. Compared to the pioneering work on this topic, we carried out our ML study based on 1201 collected HOIP samples with experimental bandgaps rather than theoretical properties. On the basis of 25 selected features, a weighted voting regressor ML model was constructed to predict bandgaps of HOIPs. The model comprehensively embedded four submodels and performed the coefficient determinations of 0.95 for leaving-one-out cross-validation and 0.91 for testing set. The feature analysis revealed that the tolerance factor ( t f ) below 0.971 and the new tolerance factor (τ f ) in 3.75–4.09 contributed to lower bandgaps and vice versa. By applying the PSP method, the Pb-free HOIPs with optimal bandgaps were successfully designed from a generated chemical space comprising over 8.20 × 10 18 combinations, which included 733848 candidates (e.g., Cs 0.334 FA 0.266 MA 0.400 Sn 0.769 Ge 0.003 Pd 0.228 Br 0.164 I 2.836 ) with an optimal bandgap of 1.34 eV for single junction solar cells, 1511073 large-bandgap candidates (e.g., Cs 0.392 FA 0.016 MA 0.592 Cr 0.383 Sr 0.347 Sn 0.270 Br 1.171 I 1.829 ) for top parts in tandem solar cells (TSCs), and 20242 low-bandgap ones (e.g., MA 0.815 FA 0.185 Sn 0.927 Ge 0.073 I 3 ) for bottom cells in TSCs. Finally, three new HOIPs were synthesized with an average bandgap error 0.07 eV between predictions and experiments. We are convinced that the proposed PSP method and ML progress could facilitate the discovery of new promising HOIPs for photovoltaic devices with the desired properties.

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Section: Resultsmentioning

confidence: 86%

Section: Methodsmentioning

confidence: 99%

Inverse Design of Hybrid Organic–Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress

et al. 2022

ACS Omega

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“…As shown in Figure c, the J SC calculated by external quantum efficiency (EQE) is basically the same as the actual measured J SC , and the error is within 5%. In addition, Figure d shows the stable output of the PCE and J SC of devices without and with F-type pseudo-halogen additives under continuous illumination at the maximum power point (MPP) for more than 500 s. Figure e–g and Table S5 summarize the V OC , FF, and PCE of the reported WBG PSCs with a band gap of 1.63–1.72 eV (the red ball is the data of this work). ,,− ,,,,,− Figure h and i show the stability test of the devices at a temperature of 85 °C and a humidity of 50–60%, respectively. The results show that the stability of the devices with F-type pseudo-halogen additives is much greater than that of the control devices, which suggests that the addition of additives helps to improve the stability of the devices.…”

Section: Resultsmentioning

confidence: 93%

F-Type Pseudo-Halide Anions for High-Efficiency and Stable Wide-Band-Gap Inverted Perovskite Solar Cells with Fill Factor Exceeding 84%

et al. 2022

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The quality of wide-band-gap (WBG) perovskite films plays an important role in tandem solar cells. Therefore, it is necessary to improve the performance of WBG perovskite films for the development of tandem solar cells. Here, we employ F-type pseudo-halogen additives (PF6 – or BF4 –) into perovskite precursors. The perovskite films with F-type pseudo-halogen additives have a larger grain size and higher crystal quality with lower defect density. At the same time, the perovskite lattice increases due to substitution of F-type pseudo-halogen anions for I–/Br–, and the stress distortion in the film is released, which effectively suppresses the recombination of carriers, reduces the charge transfer loss, and inhibits the phase separation. Finally, the power conversion efficiency (PCE) of the inverted 1.67 eV perovskite devices is significantly improved to over 20% with an impressive fill factor of 84.02% and excellent device stability. In addition, the PCE of the four-terminal (4T) perovskite/silicon tandem solar cells reached 27.35% (PF6 –) and 27.11% (BF4 –), respectively. This provides important guidance for further improving WBG perovskite solar cell performance.

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“… 31 On the other hand, excess of TOAB might be detrimental as seen in the poorer grains and by the possible change of the band gap of the fabricated perovskite. 32 …”

Section: Resultsmentioning

confidence: 99%

Semitransparent Perovskite Solar Cells with > 13% Efficiency and 27% Transperancy Using Plasmonic Au Nanorods

Lie

Bruno

Wong

et al. 2022

ACS Appl. Mater. Interfaces

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Semitransparent hybrid perovskites open up applications in windows and building-integrated photovoltaics. One way to achieve semitransparency is by thinning the perovskite film, which has several benefits such as cost efficiency and reduction of lead. However, this will result in a reduced light absorbance; therefore, to compromise this loss, it is possible to incorporate plasmonic metal nanostructures, which can trap incident light and locally amplify the electromagnetic field around the resonance peaks. Here, Au nanorods (NRs), which are not detrimental for the perovskite and whose resonance peak overlaps with the perovskite band gap, are deposited on top of a thin (∼200 nm) semitransparent perovskite film. These semitransparent perovskite solar cells with 27% average visible transparency show enhancement in the open-circuit voltage ( V oc ) and fill factor, demonstrating 13.7% efficiency (improved by ∼6% compared to reference cells). Space-charge limited current, electrochemical impedance spectroscopy (EIS), and Mott–Schottky analyses shed more light on the trap density, nonradiative recombination, and defect density in these Au NR post-treated semitransparent perovskite solar cells. Furthermore, Au NR implementation enhances the stability of the solar cell under ambient conditions. These findings show the ability to compensate for the light harvesting of semitransparent perovskites using the plasmonic effect.

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Compositional Investigation for Bandgap Engineering of Wide Bandgap Triple Cation Perovskite

Cited by 20 publications

References 33 publications

Inverse Design of Hybrid Organic–Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress

Inverse Design of Hybrid Organic–Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress

F-Type Pseudo-Halide Anions for High-Efficiency and Stable Wide-Band-Gap Inverted Perovskite Solar Cells with Fill Factor Exceeding 84%

Semitransparent Perovskite Solar Cells with > 13% Efficiency and 27% Transperancy Using Plasmonic Au Nanorods

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