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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
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
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
Novikov A., New Journal of Chemistry 2026 Vol. 50 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
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 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
Kuklin S., Safronov S., Peregudov A. S. et al., Mendeleev Communications 2024 Vol. 34 No. 3 P. 316–320
Two new compounds BT-PDI and BT2-PDI2 were synthesized by the Sonogashira reaction between 4,7-diethynyl-2,1,3-benzothiadiazole and bromoperylene diimide derivatives. The HOMO and LUMO energy levels estimated by UV-VIS spectroscopy and cyclic voltammetry were –5.66/–3.75 and –5.33/–3.41 eV for the BT-PDI and BT2-PDI2, respectively; both compounds form high-quality and smooth coatings on the perovskite surface with the ...
Added: February 24, 2025
Yin R., Wu Y., Huang Z. et al., Advanced Functional Materials 2025 Vol. 35 No. 24 Article 2419184
Perovskite solar cells (PSCs) have gained significant attention for their high efficiency, low cost, and versatile application possibilities, which are expected to play a critical role in shaping the future of photovoltaics (PV) markets. However, the power conversion efficiency (PCE) and stability of large-area PSCs still cannot meet the industrialization requirements, which are mainly associated ...
Added: January 24, 2025