Russian Journal of Physical Chemistry B最新文献

{"title":"Structural, Electronic, Mechanical, and Vibrational Properties of XE2H2 (X = Sr, Ba; E = Ga, Al) Zintl-Phase Hydrides: A First-Principles Assessment for Hydrogen Storage","authors":"T. Saadi,&nbsp;Z. Charifi,&nbsp;T. Ghellab,&nbsp;H. Baaziz,&nbsp;H. Ammi,&nbsp;Ş. Uğur,&nbsp;G. Uğur","doi":"10.1134/S1990793126700624","DOIUrl":"10.1134/S1990793126700624","url":null,"abstract":"<p>This study investigates the structural, electronic, mechanical, and vibrational properties of Zintl-phase hydrides SrAl₂H₂, SrGa₂H₂, and BaGa₂H₂ using density functional theory with the Vienna Ab initio Simulation Package and projector augmented wave method. Band structure calculations (generalized gradient approximation and Heyd–Scuseria–Ernzerhof functional) reveal metallic behavior due to partially filled conduction bands and delocalized electrons near the Fermi level. Hydrogen storage capacities are calculated as 1.404 weight percent (SrAl₂H₂), 0.88 weight percent (SrGa₂H₂), and 0.723 weight percent (BaGa₂H₂). Elastic constants confirm mechanical stability with anisotropic behavior in the {100} plane. Phonon dispersion curves show no imaginary frequencies, confirming dynamic stability. The distinct separation of acoustic and optical modes arises from the large mass contrast between hydrogen and heavier atoms. Thermal analysis indicates that increasing temperature enhances entropy and promotes hydrogen desorption. These results highlight the potential of these hydrides as candidates for solid-state hydrogen storage, offering stable structures and promising desorption characteristics suitable for energy applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"959 - 978"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optical Diagnostics of Submicron Ibuprofen Particles in the RESS Process","authors":"T. A. Semenov,&nbsp;E. O. Epifanov,&nbsp;G. V. Mishakov,&nbsp;N. V. Minaev,&nbsp;A. M. Vorobey,&nbsp;A. A. Garmatina,&nbsp;V. V. Rovenko,&nbsp;E. I. Mareev","doi":"10.1134/S199079312670051X","DOIUrl":"10.1134/S199079312670051X","url":null,"abstract":"<p>An experimental setup has been developed for the in situ optical diagnostics of the formation of submicron particles using the micronization method of rapid expansion of supercritical solutions (RESS). The particle sizes are controlled based on measurements of the Mie scattering indicatrix (in the angle range of 15°–160°) of probing laser radiation (λ = 450 nm). The paper describes a technique for modeling the scattering indicatrix of an ensemble of particles based on the solution of the Mie problem. Ibuprofen particles with sizes of 400–2000 nm were obtained and characterized at supercritical initial conditions of 130 bar and 310 K. A method is proposed to increase the efficiency of ibuprofen micronization in the RESS process based on explosive boiling of a subcritical CO₂ + ibuprofen mixture at process parameters of 70 bar and 302 K. The predominance of submicron ibuprofen particles with a lognormal distribution and an average size of 540 ± 140 nm is shown.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"814 - 822"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative TCAD Simulation Study of DC Electrical Performance in GaN/AlGaN/GaN and GaN/InAlN/GaN HEMTs on Sapphire Substrates","authors":"A. Bellakhdar,&nbsp;F. Bendelala,&nbsp;A. Cheknane,&nbsp;T. Dahame","doi":"10.1134/S1990793126700545","DOIUrl":"10.1134/S1990793126700545","url":null,"abstract":"<p>This investigation presents a comprehensive electrical performance comparison between two high electron mobility transistor (HEMT) architectures: GaN/Al_0.32Ga_0.68N/GaN (structure A) and GaN/In_0.17Al_0.83N/GaN (structure B), utilizing Silvaco ATLAS device simulation software to incorporate both spontaneous and piezoelectric polarization effects through the self-consistent solution of the one-dimensional Poisson and Schrödinger equations. Analysis of current-voltage characteristics and transconductance measurements revealed that the GaN/In_0.17Al_0.83N/GaN HEMT demonstrates significantly superior electrical performance compared to its GaN/Al_0.32Ga_0.68N/GaN counterpart. Under operating conditions of zero gate bias and 12 V drain-source voltage, the maximum drain current reached approximately 0.19 mA for (structure A), while (structure B) achieved substantially higher performance with 130 mA. Transconductance analysis further supported these findings, showing peak values of 27.5 mS for the GaN/In_0.17Al_0.83N/GaN configuration versus 0.075 mS for the GaN/Al_0.32Ga_0.68N/GaN structure at gate-source voltage of –2.5 V and drain-source voltage of 5 V. Compared to Structure A, the optimized Structure B device achieves a 700-fold current increase and a 360-fold transconductance enhancement. The improved carrier density and modulation efficiency establish this structure as a robust candidate for high-power, high-frequency operations. The enhanced performance of (structure B) stems from its ability to generate higher sheet carrier densities through spontaneous polarization effects, making it a more effective solution for high-performance transistor applications compared to the conventional (structure A) design.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"848 - 858"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Physico-chemical and Technological Analysis of Ancient Ceramic Production in Northwest Colchis: A Synergetic Approach","authors":"G. V. Trebeleva,&nbsp;D. A. Pankratov,&nbsp;A. S. Kizilov,&nbsp;K. A. Glazov,&nbsp;M. E. Klemeshova,&nbsp;E. A. Shokodko,&nbsp;V. E. Kirillov,&nbsp;G. Yu. Yurkov","doi":"10.1134/S1990793126700521","DOIUrl":"10.1134/S1990793126700521","url":null,"abstract":"<p>Information on the location of ancient production sites plays a crucial role in reconstructing the historical and cultural landscape and in analyzing past settlement patterns. Pottery is one of the main types of production, but our knowledge of the past is limited by the availability of sources. Regarding the development of production in northwestern Colchis, we have no written sources and can rely only on archaeological data. However, despite nearly a century and a half of archaeological research, which has provided compelling evidence of extensive pottery production in this area, we have very little understanding of the production centers themselves, which, like any other production, are tied to corresponding mineral sources. This study aims to determine the resource base, identify existing trends, and create predictive models for the location of production centers through the study of natural clays and finished ceramic products, using a combination of modern physicochemical and technological methods. This paper analyzes the results of studies of 23 clay samples and 63 plinth samples. The set of research methods was determined by both the available material and the objectives of the study. Technological traditions of ceramic production were studied using A.A. Bobrinsky’s method. The production sites were determined based on the elemental and mineral composition of clays and ceramic products obtained while using X-ray fluorescence (XRF), X-ray diffraction (XRD), and Mössbauer spectroscopy. A combination of these methods provides the most comprehensive information on the composition of natural materials. Spatial analysis was performed using a GIS. The study revealed differences in the technological traditions of plinth production in the western and eastern parts of the Colchis region. It has been established that the iron content in clays and plinths is the marker of the place of production and is associated with the rivers originating in the slopes of the Greater Caucasus Range. The availability of comprehensive studies of the elemental and phase composition of materials allows for the collection of objective information on the production relationship between annealedproducts and natural raw materials.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"823 - 838"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Ground State Stability, Electronic and Magnetic Properties of TiXSb (X = Ir, Rh) Half-Heusler and Their Ti2RhIrSb2 Double Half-Heusler Alloys","authors":"S. Zeffane,&nbsp;F. Zami,&nbsp;F. Sofrani,&nbsp;M. Mokhtari,&nbsp;F. Dahmane","doi":"10.1134/S1990793126700508","DOIUrl":"10.1134/S1990793126700508","url":null,"abstract":"<p>Structural, electronic and magnetic properties of (TiXSb: X = Ir, Rh) half-Heusler and their Ti₂RhIrSb₂ double half-Heusler alloys have been explored, by utilizing ab-initio principles via the density functional theory, the generalized gradient Wu–Cohn approach and the full potential linearized augmented plane wave method. The gotten results from the electronic and magnetic computations reveal that the present compounds TiIrSb, TiRhSb and Ti₂RhIrSb₂ exhibit a non-magnetic semiconducting behavior; this is dominantly due to the strong hybridization between the <i>d</i>–<i>d</i> atomic orbitals. From the ground state results, we have found that these compounds are thermodynamically stable and could be synthetized experimentally. These outputs serve as a promising basic data for novel future research particularly for spintronic requests.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"807 - 813"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Annealing-Driven Microstructure Optimization in Si/CNT/ZnO Hybrid Solar Cells for Efficient Charge Extraction and Enhanced Power-Conversion Efficiency","authors":"G. A. Tomaa,&nbsp;H. T. Salloom,&nbsp;S. A. Al-Heeti,&nbsp;H. A. Alrubaie","doi":"10.1134/S199079312670048X","DOIUrl":"10.1134/S199079312670048X","url":null,"abstract":"<p>Nanomaterial-assisted interfacial engineering offers a practical route to improve crystalline-silicon photovoltaic performance by facilitating charge extraction and suppressing recombination losses. In this work, a hybrid silicon/carbon-nanotube/zinc-oxide solar-cell architecture was developed in which a single-walled carbon-nanotube network serves as a conductive percolation scaffold for carrier collection, while a sol–gel-derived zinc-oxide layer serves as an electron-selective transport layer. The carbon-nanotube coating was chemically treated to improve dispersion and adhesion, the zinc-oxide layer was deposited by spin coating, and post-deposition annealing between 100 and 175°C was used to tune crystallinity and microstructure. Structural and morphological evolution was assessed by X-ray diffraction, scanning electron microscopy, and atomic force microscopy, and photovoltaic behavior was evaluated by current-voltage measurements under simulated solar illumination of 100 mW cm^–2. Compared with the reference device, the optimized hybrid cell reached a power-conversion efficiency of 20.4%, together with an increase in open-circuit voltage from 0.56 to 0.74 V, an increase in short-circuit current density from 12.8 to 16.4 mA cm^–2, and an improvement in fill factor from 71.2 to 76.3%. Resistance analysis showed a marked reduction in series resistance and an increase in shunt resistance, consistent with enhanced transport continuity and reduced leakage pathways. These results confirm that controlled carbon-nanotube dispersion and annealing-driven zinc-oxide microstructure optimization can produce reproducible efficiency gains in silicon-compatible hybrid solar cells.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"786 - 796"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Water Adsorption by [Titanium/Chromium]-Decorated Zinc Oxide Microstructure: Physical and Electronic-Structural Analysis by Quantum Density of States","authors":"F. Mollaamin","doi":"10.1134/S1990793126700478","DOIUrl":"10.1134/S1990793126700478","url":null,"abstract":"<p>This research article wants to explore the electronic-structure traits of transition metals of titanium (Ti) and chromium (Cr) doped-zinc oxide (ZnO) heterocluster through H₂O molecule adsorption using first-principles studies. A detailed study was performed using “DFT” calculations at the “CAM-B3LYP-D3/6-311+G(d,p)” level to investigate how H₂O is captured by a ZnO, Zn(Ti)O or Zn(Cr)O heterocluster. The weak signal strength observed near the parallel edge of the nanocluster sample could be because of the non-spherical arrangement of the ZnO, Zn(Ti)O or Zn(Cr)O heterocluster caused by H/OH binding. This hypothesis about energy absorption was supported by analyzing the density distributions of “TDOS, PDOS, OPDOS, LOL” for both the bare and water-coated ZnO, Zn(Ti)O and Zn(Cr)O heteroclusters. An isosurface map showed a larger area involved in H₂O adsorption on the ZnO, Zn(Ti)O or Zn(Cr)O surface, leading to the formation of a hydrated ZnO–H₂O, Zn(Ti)O-H₂O and Zn(Cr)O- H₂O complexes, with specific atoms labeled as “O1, Zn15/Ti15/Cr15, O27, H29, and H30.” Based on this, it could be said that the Zn/Ti/Cr in the cubic ZnO, Zn(Ti)O or Zn(Cr)O, respectively has a greater ability to accept electrons during H₂O adsorption. It’s also important to note that when all the surface elements of ZnO, Zn(Ti)O or Zn(Cr)O are covered by “OH^–/ H⁺” ions, the semiconducting treatment is restored. These findings suggest that the electronic properties can be adjusted by controlling the adsorption position on the ZnO, Zn(Ti)O or Zn(Cr)O surface. This study aims to explore methods for treating water and enhancing the effectiveness of titanium zinc oxide and chromium zinc oxide alloy photocatalysts in removing pollutants. The findings can potentially lead to the development of more efficient water purification processes through further research on photocatalysts.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"775 - 785"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Performance of CuAl2O4 for Enhanced Visible-Light-Induced Degradation of Tartrazine","authors":"S. Mokhtari,&nbsp;S. Habi ben Hariz,&nbsp;H. Lahmar,&nbsp;I. Djouabi,&nbsp;S. Douafer,&nbsp;M. Trari,&nbsp;F. Ait Merzeg,&nbsp;M. Benamira,&nbsp;Z. Haddadi","doi":"10.1134/S1990793126700557","DOIUrl":"10.1134/S1990793126700557","url":null,"abstract":"<p>This study focuses on the synthesis of CuAl₂O₄ nanostructures by the sol-gel method under atmospheric air. The obtained sample underwent several experimental analysis and characterizations. The X-ray diffraction confirms the development of a pure spinel CuAl₂O₄ structure, with an average crystallite size of 24 nm. The microstrain shows that CuAl₂O₄ is subjected to compressive stress (ε &lt; 0), with a slight deformation of the lattice. Furthermore, the fourier transform infrared spectroscopy confirmed the presence of Cu–O and Al–O bonds. Scanning electron microscopy (SEM) analysis showed irregular nanocubes randomly dispersed with sizes ranging from 0.14 to 0.30 µm. The diffuse reflectance revealed an energy gap of 1.98 eV, with a light absorption capacity in the visible region. Electrochemical measurements in Na₂SO₄ allowed the estimation of the flat band potential of CuAl₂O₄ (+0.23 V vs. SCE), Saturated Calomel Electrode (VCE). The photocatalytic activity of the spinel is tested on the degradation of tartrazine (E102) under visible light. A high efficiency in the removal of 95% of tartrazine (Tart, 20 mg/L) in acidic medium, in the presence of CuAl₂O₄ (1 g/L) under visible irradiation for 180 min.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"859 - 872"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility of Ion-Exchange Resins in Acetone-Modified Supercritical CO2 for Increasing Electrical Conductivity","authors":"R. R. Antipov,&nbsp;T. R. Bilalov","doi":"10.1134/S1990793126700533","DOIUrl":"10.1134/S1990793126700533","url":null,"abstract":"<p>This study reports the experimental determination of the solubility of three types of ion-exchange resins—Dowex sulfonic cation exchange resin, NWR AQUA mixed-type macroporous resin, and Waterlux B30 anion exchange resin—in supercritical carbon dioxide with acetone additives (0, 5, 10, and 15 wt %) in the temperature range of 318–338 K and pressures of 10–30 MPa. The aim of the study was to evaluate the feasibility of establishing an electrically conductive medium based on scCO₂ for electroplasma processing of materials. It was found that the addition of acetone, a polar cosolvent, is a critical factor in significantly enhancing the solubility of all the resins studied. The maximum values were achieved at an acetone concentration of 15 wt %, a temperature of 338 K, and a pressure of 30 MPa: 0.3016 for Dowex, 0.2800 for NWR AQUA, and 0.2727 wt % for Waterlux B30. The dependence of solubility on thermodynamic parameters varies significantly depending on the structure of the polymer matrix and the nature of the functional groups: Dowex exhibits sharp jumps due to swelling of the tightly cross-linked matrix, while macroporous resins exhibit a more gradual increase. The calculated concentrations of mobile ions in the supercritical phase are (1.02–1.13) 10^–3 mol L^–1, which is sufficient to ensure measurable electrical conductivity of the medium.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"839 - 847"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth, Structure, and Nonlinear Optical Performance of 2A5NPCC Single Crystals","authors":"S. Hawech,&nbsp;Y. Moussaoui,&nbsp;I. Ledoux-Rak,&nbsp;N. Ennaceur","doi":"10.1134/S1990793126700454","DOIUrl":"10.1134/S1990793126700454","url":null,"abstract":"<p>This study reinvestigates the potential of 2-amino-5-nitropyridinium cadmium chloride as a candidate material for nonlinear optical applications. The crystal and its molecular structure were reinvestigated using single crystal X-ray diffraction. The Ultraviolet spectroscopy were recorded, and the compositional ratio of the sample was examined through energy-dispersive X-ray analysis. A comprehensive analysis of the compound’s thermal stability was also conducted. Results show that the crystal belongs to the monoclinic system with a centrosymmetric group C2/_C. Employing the Kurtz and Perry technique, the nonlinear optical behavior of the compound was found to slightly surpass that of potassium dihydrogen phosphate by a factor of 0.98. This enhancement in nonlinear optical response positions the compound as an intriguing candidate as a frequency-doubling material.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 8","pages":"765 - 774"},"PeriodicalIF":1.4,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}