@article{Ribeiro2025,

title = {Impact of Thin Film Thickness on the Structural, Energetic and Optoelectronic Properties of Two-Dimensional FPEA₂(MAₙ₋₁)PbₙI₃ₙ₊₁ Perovskites},

author = {Israel C. Ribeiro and Felipe D. Picoli and Pedro Ivo R. Moraes and André F. V. Fonseca and Luiz N. Oliveira and Ana Flávia Nogueira and Juarez L. F. Da Silva},

url = {https://doi.org/10.1021/acsaem.4c02800},

doi = {10.1021/acsaem.4c02800},

year  = {2025},

date = {2025-01-01},

journal = {ACS Applied Energy Materials},

publisher = {American Chemical Society},

abstract = {Perovskite solar cell devices, composed of solution-processed perovskite layers with thicknesses of a few hundred angstroms, represent a leading technology in thin-film photovoltaics. Here, we performed a theoretical investigation based on ab initio calculations to explore the role of perovskite thin film thickness, with the general formula FPEA₂(MAₙ₋₁)PbₙI₃ₙ₊₁, where FPEA represents 4-fluorophenylethylammonium cations and n ranges from 1 to 4 layers. Our findings reveal that increasing the thickness of the inorganic layer significantly influences the structural, energetic, and optoelectronic properties. Enhanced charge transfer within the inorganic framework and stronger organic–inorganic interactions are observed as the effective charge distribution shifts with increasing thickness. Exothermic trends in adsorption and interaction energies highlight the stabilizing effects of van der Waals forces and hydrogen bonding. The PbI₆-octahedra play a critical role in determining the optical activity and the formation of valence and conduction bands. Thicker films exhibit more intense absorption, emphasizing the importance of PbI₆-octahedra in driving optical properties. Moreover, the work function (ϕ) decreases with increasing thickness due to reduced quantum confinement effects, while the nature of polar FPEA molecules induces deviations in ϕ, underscoring the interaction between molecular composition and thickness. Band alignment further reveals strong spin–orbit coupling effects on the conduction band minimum (CBM), influenced by charge-transfer variability from FPEA to halides. These findings provide insights into thickness-dependent properties that are essential for optimizing perovskite-based devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DASILVA2025145852,

title = {Photoelectrochemical Bi2Fe4O9 phase purification – Removing the phase Bi2O3 from Bi2Fe4O9/Bi2O3 thin films},

author = {Bruno Leuzinger Silva and Rafael Alcides Vicente and Pablo Sebastián Fernández and Ana Flávia Nogueira},

url = {https://www.sciencedirect.com/science/article/pii/S0013468625002154},

doi = {https://doi.org/10.1016/j.electacta.2025.145852},

issn = {0013-4686},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {Electrochimica Acta},

volume = {519},

pages = {145852},

abstract = {Multiferroic photo(electro)catalysts hold significant potential for various applications, including hydrogen generation, water treatment, and sensor development. In this context, mullite-type bismuth ferrite (Bi₂Fe₄O₉) emerges as a promising material due to its stability and suitable bandgap. However, regardless of the chosen and optimized synthesis protocol, the preparation of Bi₂Fe₄O₉ often results in the formation of unwanted secondary phases, such as Bi₂O₃, Bi₂₅FeO₃₉, Fe₂O₃, and BiFeO₃. While considerable efforts have been directed toward improving synthesis procedures, an alternative or complementary strategy lies in the development of an effective purification step—a path that has not been pursued until now. In this study, we successfully removed the Bi₂O₃ phase from Bi₂Fe₄O₉/Bi₂O₃ thin-film photoelectrodes, achieving a pure Bi₂Fe₄O₉ photoelectrode through a straightforward and accessible method that combines voltammetry and glycerol as a cost-effective complexing agent. Our findings highlight the critical role of the complexing agent in preventing the formation of bismuth(III) species, primarily in the forms of Bi₂O₃, Bi(OH)₃, and BiOOH, within the photoelectrode. This simple yet innovative approach provides a promising pathway to eliminate undesirable secondary bismuth phases, paving the way for the efficient purification of bismuth oxide-based electrodes.},

keywords = {Bismuth ferrite (Bi₂Fe₄O₉), Multiferroic materials, Phase purification, Phase transition, Photoelectrocatalysts},

pubstate = {published},

tppubtype = {article}

}

@article{D5TA01772F,

title = {The influence of the buried interface on the orientational crystallization and thermal stability of halide perovskite thin films},

author = {Murillo H. de M. Rodrigues and Diogo M. Guilhermitti Neto and Ingrid D. Barcelos and Cilene Labre and Carlos Alberto R. Costa and João Batista de Souza and Josiane A. Sobrinho and Ana Flávia Nogueira},

url = {http://dx.doi.org/10.1039/D5TA01772F},

doi = {10.1039/D5TA01772F},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {J. Mater. Chem. A},

volume = {13},

issue = {23},

pages = {17799-17809},

publisher = {The Royal Society of Chemistry},

abstract = {Metal halide perovskites are promising materials for efficient solar energy conversion, holding promise as the next generation of photovoltaics. However, to fully realize the potential of perovskite solar cells (PSCs) and advance the technology towards commercialization, several stability issues still need to be addressed. Numerous approaches have already been explored to improve the stability of PSCs, with oriented crystal growth offering an effective strategy to not only improve stability but also increase device performance due to the photoelectric anisotropy of perovskites. In this work, we systematically monitor the influence of the most common underlayers used in regular and inverted PSCs on the oriented growth of formamidinium–cesium lead iodide (FA0.9Cs0.1PbI3) perovskites. Employing crystallographic, morphological, and spectroscopic characterization techniques, we show that the preferred orientation driven by the underlayers controls perovskite phase segregation under thermal stress, correlating it with the stability of perovskite films and solar cells subjected to 500 h of continuous heating at 85 °C.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsomega.5c05967,

title = {Effects of Au Nanoparticles Suspended in Chlorobenzene Antisolvent on Mixed-Halide Perovskites},

author = {Eduardo H. Santos Rosa and Andreia Morais and Francineide Lopes Araújo and Paul Zimmermann and Alexander Hinderhofer and Jilian Nei Freitas and Rafael Eleodoro Góes and Arandi Jr. Ginane Bezerra and Andreia Gerniski Macedo and Wilson José da Silva and Ana Flávia Nogueira and Frank Schreiber},

url = {https://doi.org/10.1021/acsomega.5c05967},

doi = {10.1021/acsomega.5c05967},

year  = {2025},

date = {2025-01-01},

journal = {ACS Omega},

volume = {10},

number = {38},

pages = {44298-44310},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DEARAUJO2025111279,

title = {Empowering perovskite modules for solar and indoor lighting applications by 1,8-diiodooctane/phenethylammonium iodide 2D perovskite passivation strategy},

author = {Francineide Lopes Araujo and Maurizio Stefanelli and Antonio Agresti and Sara Pescetelli and Alessia Di Vito and Matthias Auf Der Maur and Luigi Vesce and Ana Flavia Nogueira and Aldo Di Carlo},

url = {https://www.sciencedirect.com/science/article/pii/S221128552500638X},

doi = {https://doi.org/10.1016/j.nanoen.2025.111279},

issn = {2211-2855},

year  = {2025},

date = {2025-01-01},

journal = {Nano Energy},

volume = {142},

pages = {111279},

abstract = {To accelerate commercialization of perovskite technology and its use in multiple application fields, several device processing strategies have been developed. These efforts primarily target scaling-up device fabrication for mass production and enhancing performance for different light sources (sun or indoor light). This work presents a novel 3D/2D perovskite heterostructure by depositing a mixed layer of phenethylammonium iodide (PEAI) and 1,8-diiodooctane (DIO) directly atop the 3D perovskite absorber without a further annealing step. The addition of DIO enables the formation of pure 2D PEA₂PbI₄ 4 (n = 1) at room temperature, leading to defect passivation of 3D perovskite surface, improvement in the crystallinity of 2D perovskite, and optimizing the dipole moment at perovskite/hole transport interface. Large-area PSC modules treated with PEAI:DIO achieve remarkable power conversion efficiencies of 17.7 % (32 cm²) and 15.6 % (121 cm²) under 1Sun irradiation. When exposed to indoor illumination with various LED intensities (200, 500 and 1000 lux) the PEAI:DIO engineered module demonstrated efficiency approaching 34 %, among the highest reported so far for large area modules employing perovskite with bandgap below 1.7 eV. Long-term stability tests following the ISOS-D-1 protocol reveal a threefold increase in T80 lifetime compared to untreated devices.},

keywords = {1, 2D perovskite, 8-diiodooctane(DIO), Indoor photovoltaics, Large area modules, Perovskite solar cells, Phenethylammonium iodide (PEAI)},

pubstate = {published},

tppubtype = {article}

}

@article{D5TA02678D,

title = {Can chelatogenic molecules enhance the stability of air-processed MAPbI3 perovskite solar cells? A case study of salophen},

author = {Andreia Morais and Francisco Nascimento Silva and Higor Ribeiro Ormonde and Romildo Jerônimo Ramos and Emmanuel S. Moraes and B. M. G. Melo and Luiz Pereira and Ana Flávia Nogueira and Jilian Nei de Freitas and José Carlos Germino and Eralci Moreira Therézio},

url = {http://dx.doi.org/10.1039/D5TA02678D},

doi = {10.1039/D5TA02678D},

year  = {2025},

date = {2025-01-01},

journal = {J. Mater. Chem. A},

volume = {13},

issue = {39},

pages = {33175-33187},

publisher = {The Royal Society of Chemistry},

abstract = {Perovskite solar cells have attracted attention in recent years due to their low-cost fabrication and high-power conversion efficiency. For practical applications, however, long-term stability is still a problem. The perovskite layer degrades when exposed to moisture, oxygen, temperature and UV radiation. One strategy to overcome this limitation is the modification/passivation of the perovskite layer. The use of chelatogenic molecules is an effective method because their functional groups can coordinate with the metallic center (Pb2+) of the perovskite, thereby enhancing its structural stability. Herein, we demonstrate the effect of incorporating N,N′-bis(salicylidene)-o-phenylenediamin (salophen) molecules (a Schiff base) on methylammonium lead iodide perovskite (MAPbI3) thin films. Salophen was dissolved in ethyl acetate solvent at five different concentrations and spin-coated onto MAPbI3 during the antisolvent step under ambient conditions (room temperature; relative humidity over 50%). X-ray diffractograms reveal that the addition of salophen molecules on the top of the MAPbI3 films induces better crystallization of the perovskite α-phase, eliminating the residual amount of PbI2, which simultaneously creates a hydrophobic protective surface. Steady-state photophysical characterization shows that the salophen molecules did not significantly change the optical properties of the MAPbI3 films. Nonetheless, time-resolved photoluminescence decays clearly exhibit a charge-carrier extraction pathway through the salophen passivation of MAPbI3 defects while enhancing thin film organization, a behaviour proven with surface electron microscopy images. Device efficiencies reached values higher than 18%, along with gains in stability.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D5SU00526D,

title = {Advances in lead-free perovskite solar cell design via SCAPS-1D simulations},

author = {Vívian Helene Diniz Araújo and Ana Flávia Nogueira and Juliana Cristina Tristão and Leandro José dos Santos},

url = {http://dx.doi.org/10.1039/D5SU00526D},

doi = {10.1039/D5SU00526D},

year  = {2025},

date = {2025-01-01},

journal = {RSC Sustainability},

volume = {3},

issue = {10},

pages = {4314-4335},

publisher = {RSC},

abstract = {Perovskite solar cells (PSCs) have attracted significant attention over the past decade due to their high performance. However, challenges such as moisture sensitivity and the toxicity of certain constituents remain barriers to their commercialization. Tin, germanium, and other elements with optoelectronic properties similar to those of lead have emerged as promising substitutes for the B-site metal in PSCs. Theoretical studies have played a crucial role in elucidating how specific material and structural parameters influence photovoltaic behavior. Among the most prominent tools for simulating thin-film solar cells in recent years, open-source SCAPS-1D software stands out as a valuable resource. Therefore, this article presents a comprehensive review of 54 simulation studies, using SCAPS-1D, published between 2016 and 2025, focusing on lead-free PSCs. In total, 26 studies on Sn-based PSCs and 28 on perovskites with alternative B-site metals were analyzed to evaluate how simulations have contributed to understanding device performance with lead substitutes. This review also provides an overview of the current research landscape and highlights promising directions for advancing environmentally benign, lead-free PSCs through SCAPS modeling. The studies discussed in this review show a prevailing tendency to simulate PSCs in regular rather than inverted configuration. In many cases, the defect density assumed for the absorber layer is set at ideal values or even below 1013 cm−3, which potentially limits the accuracy of predictions. Among the strategies adopted to improve performance, composition engineering emerged as the most prominent.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}