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New highly π-conjugated bisalkynyl-linked oligomers of heteroatom-substituted perylene diimides: Optical and electronic properties and performance in perovskite solar cells
Organic Electronics: physics, materials, applications. 2024. Vol. 125. Article 106978.
Kuklin S., Safronov S., Fedorovskii O., Ekaterina A. Khakina, Peregudov A., Ezernitskaya M., Komissarova E., Emelianov N., Uvarov M., Kulik L., Frolova L., Troshin P. A., Khokhlov A.
A series of four new oligomeric derivatives of NFA, NFA(S), NFA(Se) and NFA(N) with terminal perylene diimide groups modified with heteroatoms of S, Se, and N, were successfully synthesized and fully characterized by a variety of physicochemical methods. Due to deep LUMO levels, all compounds have an electron-acceptor character, which allows them to perform as electron transport compounds in perovskite solar cells of p-i-n architecture. The highest efficiency of 17.23 % was delivered by the solar cells with NFA(Se) electron transporting layer
Nazarov Alexey A., Dudarova N., Zhidkova O. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 483 Article 117654
Сyclocondensation of phenyl, ortho-bromophenyl, para-phenylphenyl, para-methoxycarbonylphenyl, para-tolyl and para-methoxyphenyl boronic acid with curcumin in the presence of K3PO4 upon refluxing in 1,4-dioxane for 24 h leads to the formation of curcumin-based 2,2-diaryl-1,3,2-dioxaborines in good yields. The absorption-emission spectra of the synthesized fluorescent conjugates and 1,3,2-dioxaborine with para-biphenyl boronic substituent demonstrated the highest quantum yield. Among the compounds studied, conjugate curcumin with para-methoxycarbonylphenyl boronic substituent ...
Added: September 9, 2026
Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Gurina D., Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Novikov A., Polyhedron 2026 Vol. 299 Article 118358
Two new supramolecular halometalate hybrid complexes, (H2bpen){[MCl5](I2)} (M = Sb(III) (1) and Bi(III) (2); bpen – 1,2-Bis(4-pyridyl)ethylene, have been prepared. Despite very close similarity of the nature of cations, they reveal significant structural difference from the (H2bpe){[MCl5](I2)} (bpe – 1,2-bis(4-pyridil)ethane) reported earlier. We discuss these features, along with thermal stability, optical properties as well as Raman spectra ...
Added: September 2, 2026
Meng K., Vasenko A., Chulkov E. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 36 P. 10546–10554
Data-driven discovery of sodium-ion cathodes is often limited by small data sets and the poor interpretability of graph neural networks (GNNs). Here, we developed Symbol_ETR, an interpretable framework combining symbolic regression with ensemble learning. By constructing explicit nonlinear descriptors, symbolic regression extra trees regression (Symbol_ETR) achieves a test R2 of 0.90 for average voltage prediction ...
Added: August 29, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Li Y., Sun N., Jiang X. et al., Angewandte Chemie - International Edition 2026 Vol. 65 No. 2 Article e12989
Substantial energy loss at the wide-bandgap (WBG) perovskite/fullerene interface poses a fundamental bottleneck for efficient all-perovskite tandem solar cells (APTSCs). Surface defects of WBG perovskite are a known source of non-radiative recombination and have been well-passivated, but this interface still remains with low quasi-Fermi level splitting (QFLS) with considerable voltage loss. Here, we reveal another ...
Added: November 20, 2025
Kar M., Rajbanshi B., Sarkar R. et al., Physical Chemistry Chemical Physics 2019 Vol. 21 No. 35 P. 19391–19402
By using the state-of-the-art theoretical method, we herein explore the potentiality of covalently linked periodically-ordered 1D chain, 2D hexagonal and square ordered superstructures of CdTe QDs in photovoltaics. One of the major factors that controls the photovoltaic efficiency is the electron–hole recombination which in turn depends on the spatial separation of these charge carriers. Our ...
Added: November 19, 2025
Kar M., Saha S., Sarkar R. et al., Journal of Physical Chemistry C 2020 Vol. 124 No. 14 P. 7652–7660
Designing the efficient inorganic/organic hybrid light harvesting systems through understanding of charge generation, separation, and recombination dynamics is an important pathway for improvement of power conversion efficiency (PCE) of the photovoltaic cell. Using the density functional method, we explored the photovoltaic performance of recently synthesized ZnX (X = S, Se, Te) QD/carbon nanotube (CNT) nanocomposites. ...
Added: November 19, 2025
Kar M., Sarkar R., Pal S. et al., Physical Review B: Condensed Matter and Materials Physics 2020 Vol. 101 No. 19 P. 195305
In this article, we propose a new two-dimensional CP3 material with distinguished properties from comprehensive first-principles calculations. It has excellent thermal, mechanical, and dynamical stabilities and promise for experimental fabrication. The low cleavage energy (0.57J/m2) implies the plausibility of CP3 single-layer exfoliation from bulk structure. Other than exfoliation, we predict an alternative route to synthesize CP3 monolayer through C atoms doping ...
Added: November 19, 2025
Kar M., Ghosh A., Sarkar R. et al., Journal of Computational Chemistry 2021 Vol. 42 No. 27 P. 1982–1990
Recently, two-dimensional organic–inorganic hybrid perovskites have attracted great attention for their outstanding performances in solar energy conversion devices. By using first principles calculations, we explored the structural, electronic and optical properties of recently synthesized (PEA)2PbI4 and (PEA)2SnI4 organic–inorganic hybrid perovskites to understand the photovoltaic performances of these systems. Our study reveals that both the perovskites are direct ...
Added: November 19, 2025
Zhu X., Jiang X., Fu S. et al., Advanced Energy Materials 2025 Vol. 15 No. 47 Article e03666
Perovskite solar cells (PSCs), as a promising photovoltaic technology, have achieved remarkable progress in efficiency. However, perovskite with soft-lattice nature inherently suffers from severe iodine losses under photothermal operation, leading to the irreversible degradation in their photovoltaic performance, thereby remaining a great challenge to achieving durable PSCs. Here, electrostatic iodine regulation is reported by rational ...
Added: October 4, 2025
Zheng Y., Zheng T., Luo S. et al., Small 2025 Vol. 21 No. 39 Article e05659
A complementary passivation strategy employing the simultaneous use of phenylethylammonium iodide (PEAI) and ethylhydrazinoacetate hydrochloride (EHACl) is developed to mitigate multiple surface defects in perovskite films. PEAI mainly aims at vacancy defects and tends to induce quasi-2D/3D interface reconstruction, while rich Lewis base sites within EHACl enable it to selectively passivate Lewis acid defects such ...
Added: August 15, 2025
Kuklin S., Safronov S., Latypova A. et al., Polymer 2024 Vol. 311 Article 127500
A series of new benzodithiophene-backbone polymers P1–P6 have been synthesized and studied.• The polymers P1–P6 have electronic properties which are suitable for optoelectronic applications.• The polymers demonstrated good efficiency in perovskite solar cells with maximum power conversion efficiency of 18.6 % in the case of P2 as hole-transporting layer, without any dopation.• The devices with ...
Added: February 24, 2025