Rational molecular design of multifunctional self-assembled monolayers for efficient hole selection and buried interface passivation in inverted perovskite solar cells

Abstract

Self-assembled monolayers (SAMs) have been widely employed as the bottom-contact hole-selective layer (HSL) in inverted perovskite solar cells (PSCs). Besides manipulating the electrical properties, molecularly engineering the SAM provides an...

Enhancing Efficiency of Large-Area Wide-Bandgap Perovskite Solar Modules with Spontaneously Formed Self-Assembled Monolayer Interfaces

“…35,36 Primarily, this alteration can be attributed to the donation of lone pair electrons from the oxygen atoms in the phosphate groups of SAMs to the 6p orbitals of Pb 2+ , leading to a reduction in the Pb 2+ oxidation state. 37 These results further substantiate the effectiveness of SAMs in passivating Pb 2+ defects, highlighting their potential to enhance device performance. The UV−vis absorption spectra (Figure 3f) suggest enhanced absorption in the target film, likely attributed to its larger grain size and higher crystallinity.…”

“…To further investigate the influence of SAMs on perovskite formation, X-ray photoelectron spectroscopy (XPS) analysis was performed. As illustrated in Figure e and Figure S9, the Pb 4f 7/2 (137.4 eV) and Pb 4f 5/2 (142.3 eV) peaks of the target film were slightly shifted to a lower binding energy region in comparison with the control film (137.6 and 142.5 eV), which indicates an altered chemical environment of Pb 2+ . , Primarily, this alteration can be attributed to the donation of lone pair electrons from the oxygen atoms in the phosphate groups of SAMs to the 6p orbitals of Pb 2+ , leading to a reduction in the Pb 2+ oxidation state . These results further substantiate the effectiveness of SAMs in passivating Pb 2+ defects, highlighting their potential to enhance device performance.…”

Structural divergence of molecular hole selective materials for viable p-i-n perovskite photovoltaics: a comprehensive review

“…Replacing the fused benzene ring on CbzPh ( G12 ) with heterocyclic rings such as benzofuran, CbzBF ( G14 ), and benzothiophene CbzBT ( G15 ) increased the dipole moment from 2.04 D to 2.48 and 2.64 D, respectively, which assisted in downshifting the work function of HSM modified ITO substrates from −4.92 eV to −5.08 eV and −5.27 eV, respectively. 222 The presence of heteroatoms such as oxygen or sulfur atoms on CbzBF and CbzBT passivated the perovskite via the sharing of lone pair electrons with Pb 2+ , as evident from the observed shift in the Pb 4f peak of perovskite films in their XPS measurements. Although the J SC and V OC of both the phenyl (CbzPh) and heterocyclic (CbzBF and CbzBT) ring extended HSMs was found to be similar, the FF increased from 76.56% to 82.0% to 82.71% which assisted in improving the PCE from 19.36% to 21.18% to 21.65%, respectively.…”

Enhancement of Efficiency of Perovskite Solar Cells with Hole-Selective Layers of Rationally Designed Thiazolo[5,4-d]thiazole Derivatives

“…In order to improve the performance and stability of PSCs, numerous researchers have focused on interfacial engineering between carrier transport layers (CTLs) and perovskite layers. − Charge-selective materials and interfacial layers (IFLs) play crucial roles in the performance of PSCs. They not only accelerate charge extraction but also passivate defect states at interfaces. , Recent advancements have highlighted the effectiveness of specificized hole-selective layers (HSL) in inverted-structured (p–i–n) PSCs . Especially, molecules containing carbazole (Cz), phenothiazine (PTZ), and triphenylamine (TPA) moieties are preferred for their exceptional hole-extraction capabilities. − The desired HSL boasts robust thermal stability and superior mobility, along with suitable surface energies.…”

“… 12 , 13 Recent advancements have highlighted the effectiveness of specificized hole-selective layers (HSL) in inverted-structured (p–i–n) PSCs. 14 Especially, molecules containing carbazole (Cz), phenothiazine (PTZ), and triphenylamine (TPA) moieties are preferred for their exceptional hole-extraction capabilities. 15 − 18 The desired HSL boasts robust thermal stability and superior mobility, along with suitable surface energies.…”