The interaction of hybrid organic-inorganic halide perovskite and selective contacts is crucial to get efficient, stable and hysteresis-free perovskite-based solar cells. In this report, we analyze the vibrational properties of methylammonium lead halide perovskites deposited on different substrates by infrared absorption (IR) measurements (4000-500 cm(-1)). The materials employed as substrates are not only characterized by different chemical natures (TiO2, ZnO and Al2O3), but also by different morphologies. For all of them, we have investigated the influence of these substrate properties on perovskite formation and its degradation by humidity. The effect of selective-hole contact (Spiro-OmeTad and P3HT) layers on the degradation rate by moisture has also been studied. Our IR results reveal the existence of a strong interaction between perovskite and all ZnO materials considered, evidenced by a shift of the peaks related to the N-H vibrational modes. The interaction even induces a morphological change in ZnO nanoparticles after perovskite deposition, pointing to an acid-base reaction that takes place through the NH3(+) groups of the methylammonium cation. Our IR and X-ray diffraction results also indicate that this specific interaction favors perovskite decomposition and PbI2 formation for ZnO/perovskite films subjected to humid conditions. Although no interaction is observed for TiO2, Al2O3, and the hole selective contact, the morphology and chemical nature of both contacts appear to play an important role in the rate of degradation upon exposure to moisture.
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http://dx.doi.org/10.1039/c6cp01265e | DOI Listing |
JACS Au
January 2025
Department of Chemistry and Industrial Chemistry, University of Pisa, 56124 Pisa, Italy.
Naturally occurring photoenzymes are rare in nature, but among them, fatty acid photodecarboxylases derived from (FAPs) have emerged as promising photobiocatalysts capable of performing the redox-neutral, light-induced decarboxylation of free fatty acids (FAs) into C1-shortened alka(e)nes. Using a hybrid QM/MM approach combined with a polarizable embedding scheme, we identify the structural changes of the active site and determine the energetic landscape of the forward electron transfer (fET) from the FA substrate to the excited flavin adenine dinucleotide. We obtain a charge-transfer diradical structure where a water molecule rearranges spontaneously to form a H-bond interaction with the excited flavin, while the FA's carboxylate group twists and migrates away from it.
View Article and Find Full Text PDFRSC Adv
January 2025
Central Labs, King Khalid University AlQura'a, P.O. Box 960 Abha Saudi Arabia.
Investigations on two-dimensional materials for efficient carbon dioxide (CO) capture and storage have recently attracted much attention, especially in the global industrial sector. In this work, the CO uptake by three configurations of two-dimensional magnesium oxide was investigated using density functional theory. CO capture analysis was performed considering the geometrical, thermophysical, vibrational, electronic and optical properties.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Chemistry, Iran University of Science and Technology (IUST), Tehran, 1684613114, Iran.
This paper describes the design, development, synthesis, in silico, and in vitro evaluation of fourteen novel heterocycle hybrids as inhibitors of the α-glucosidase enzyme. The primary aim of this study was to explore the potential of novel pyrazole-phthalazine hybrids as selective inhibitors of α-glucosidase, an enzyme involved in carbohydrate metabolism, which plays a key role in the management of type 2 diabetes. The rationale for this study stems from the need for new, more effective inhibitors of α-glucosidase with improved efficacy and safety profiles compared to currently available therapies like Acarbose.
View Article and Find Full Text PDFSci Rep
January 2025
Program in Biochemistry, Mount Holyoke College, South Hadley, MA, 01075, USA.
We have previously developed a transcription-based bacterial three-hybrid (B3H) assay as a genetic approach to probe RNA-protein interactions inside of E. coli cells. This system offers a straightforward path to identify and assess the consequences of mutations in RBPs with molecular phenotypes of interest.
View Article and Find Full Text PDFTheor Appl Genet
January 2025
College of Agronomy, Hunan Agricultural University, Changsha, 420128, China.
The tiller angle, one of the critical factors that determine the rice plant type, is closely related to rice yield. An appropriate rice tiller angle can improve rice photosynthetic efficiency and increase yields. In this study, we identified a transcription factor, TILLRE ANGLE CONTROL 8 (TAC8), that is highly expressed in the rice tiller base and positively regulates the tiller angle by regulating cell length and endogenous auxin content; TAC8 encodes a TEOSINTE BRANCHED1/CYCLOIDEA/PCF transcriptional activator that is highly expressed in the nucleus.
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