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Effects of ZnO-Doping on the Morphology and Mechanical Properties in TiO2/SiO2 Nanocomposite Thin Films Via Sol–Gel Process for Coating Application zno掺杂对溶胶-凝胶法制备TiO2/SiO2纳米复合薄膜形貌和力学性能的影响
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700216
C. X. Thang, N. T. Giang
{"title":"Effects of ZnO-Doping on the Morphology and Mechanical Properties in TiO2/SiO2 Nanocomposite Thin Films Via Sol–Gel Process for Coating Application","authors":"C. X. Thang,&nbsp;N. T. Giang","doi":"10.1134/S1990793125700216","DOIUrl":"10.1134/S1990793125700216","url":null,"abstract":"<p>This paper presents the synthesis of a ZnO-doped SiO<sub>2</sub>–TiO<sub>2</sub> nanocomposite using the sol-gel method. The spin-coating technique was employed to deposit the nanocomposite thin film onto a glass substrate. The ZnO doping ratio varied from 0 to 5%, and the thin films were calcined at temperatures ranging from 100 to 300°C for 2 h in air. FE-SEM images indicate that the films exhibit homogeneous, crack-free surface morphologies. The hardness of the ZnO-doped TiO<sub>2</sub>–SiO<sub>2</sub> nanocomposite thin films is influenced by several factors, including ZnO doping concentration, heating temperature, and the molar ratio of [Ti]/[Si]. The ZnO-doped TiO<sub>2</sub>–SiO<sub>2</sub> nanocomposite thin films show high transmittance in the visible region, are uniformly dispersed on the membrane surface, and have an average size of approximately 20–50 nm. These nanocomposite thin films can serve as protective coatings, enhancing UV resistance and scratch resistance while maintaining desirable required aesthetics.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"501 - 506"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163683","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}
引用次数: 0
First Principle Investigation by Hybrid Functional Method on the Physical Properties of Narrow Band Gap ScxY1–xN (0 ≤ x ≤ 1) Solid Solutions 用混合泛函方法研究窄带隙ScxY1-xN（0≤x≤1）固溶体的物理性质
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700022
N. E. I. Zeghoum, S. Lakel, K. Almi
{"title":"First Principle Investigation by Hybrid Functional Method on the Physical Properties of Narrow Band Gap ScxY1–xN (0 ≤ x ≤ 1) Solid Solutions","authors":"N. E. I. Zeghoum,&nbsp;S. Lakel,&nbsp;K. Almi","doi":"10.1134/S1990793125700022","DOIUrl":"10.1134/S1990793125700022","url":null,"abstract":"<p>The structural, electronic, optical and elastic properties of Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N (0 ≤ <i>x</i> ≤ 1) alloys in rocksalt phase have been investigated using first-principles method based on density functional theory (DFT). The lattice constants decrease while the bulk modulus increases with Sc concentration increasing. Result shows that with the increase of Sc constituent, the band gap of Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N increases and the band structure for <i>x</i> = 0.25, 0.50 and 0.75 are direct gap semiconductors. The density of states and optical constants such as complex dielectric function, extinction coefficient, refractive index and absorption coefficient are also calculated and analyzed in detail. The sound velocities and the Debye temperatures are calculated for all the Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N alloys using the calculated elastic constants and elastic modulus. The effect of Sc composition on elastic constants <i>C</i><sub><i>ij</i></sub>, elastic modulus (bulk modulus B, shear modulus G, Young’s modulus <i>E</i>), Poisson’s ratio (ν) and B/G are investigated for all the Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N alloys. The longitudinal and shear wave velocities (<i>v</i><sub><i>s</i></sub>, <i>v</i><sub><i>l</i></sub>) and Debye temperature θ<sub>D</sub> are calculated for all the Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N alloys using the calculated elastic constants and elastic modulus. Further, elastic wave velocity (<i>v</i><sub><i>s</i></sub>, <i>v</i><sub><i>l</i></sub>) and Debye temperature all monotonically decrease with increasing Sc concentration. The agreement between the present results and the known data that are available only for ScN and YN is generally satisfactory. In addition, our results for the narrow band gap of Sc<sub><i>x</i></sub>Y<sub>1–<i>x</i></sub>N alloys (0 <i>&lt; x &lt;</i> 1) are predictions.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"277 - 286"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163360","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}
引用次数: 0
Structure and Properties of Matter—Additive Approach 物质加性法的结构与性能
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700046
V. Dimitrov, L. Eppelbaum
{"title":"Structure and Properties of Matter—Additive Approach","authors":"V. Dimitrov,&nbsp;L. Eppelbaum","doi":"10.1134/S1990793125700046","DOIUrl":"10.1134/S1990793125700046","url":null,"abstract":"<p>The additive approach allows us to bypass quantum mechanics problems and directly estimate an individual chemical substance’s macroscopic physical and chemical properties through its atomic characteristics. The fundamental idea of the approach is that these properties depend entirely on the atomic-molecular structure of the substance and are found by simple additive summation of the properties of the atoms. The concept of statistically averaged equipotential (equigeometric) radius is firstly introduced, a normative basis that considers the stereometry of an actual molecule. This fixes the lower level of the corridor of estimation errors. The practicality of the approach is that it does not require a computer and takes a reasonably short calculation time.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"294 - 299"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163684","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}
引用次数: 0
Retardation of Perovskite Crystal Growth by Lead Thiocyanate Addition and Its Effect on Perovskite Solar Cell Performance 硫氰酸铅对钙钛矿晶体生长的阻滞及其对钙钛矿太阳能电池性能的影响
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700228
G.-J. Han, P. Kim, K.‑S. Sonu, J.‑H. Ri
{"title":"Retardation of Perovskite Crystal Growth by Lead Thiocyanate Addition and Its Effect on Perovskite Solar Cell Performance","authors":"G.-J. Han,&nbsp;P. Kim,&nbsp;K.‑S. Sonu,&nbsp;J.‑H. Ri","doi":"10.1134/S1990793125700228","DOIUrl":"10.1134/S1990793125700228","url":null,"abstract":"<p>The control of crystallization process of perovskite plays an important role in the performance improvement of PSCs (perovskite solar cells). In this work, we prepared perovskite by the addition of lead thiocyanate (Pb(SCN)<sub>2</sub>) to a perovskite precursor solution and investigated its effect on the performance of PSCs consist of FTO/TiO<sub>2</sub>/ZrO<sub>2</sub>/carbon structure. It was found that the crystallization process of perovskite by Pb(SCN)<sub>2</sub> addition was very slow, which was confirmed by XRD analysis that it took at least 24 h to complete the conversion to perovskite. The maximum efficiency of PSCs with carbon electrode manufactured using Pb(SCN)<sub>2</sub> additive was 15.6%. The analysis showed that Pb(SCN)<sub>2</sub> addition contributes to the performance improvement of devices by delaying the crystallization rate of perovskite, increasing the crystal size and suppressing the non-radiative recombination.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"512 - 519"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163685","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}
引用次数: 0
Synthesis, Density Functional Theory Investigation, Antioxidant and Antibacterial Activities Evaluation of Hydroxybutyl and Hydroxypropyl Aminophosphonic Acids 羟基丁基和羟丙基氨基膦酸的合成、密度泛函理论研究及抗氧化和抗菌活性评价
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700058
A. Bouchama, A. Hellal, A. Madani, H. Layaida, I. Kirouani, I. Haddadi
{"title":"Synthesis, Density Functional Theory Investigation, Antioxidant and Antibacterial Activities Evaluation of Hydroxybutyl and Hydroxypropyl Aminophosphonic Acids","authors":"A. Bouchama,&nbsp;A. Hellal,&nbsp;A. Madani,&nbsp;H. Layaida,&nbsp;I. Kirouani,&nbsp;I. Haddadi","doi":"10.1134/S1990793125700058","DOIUrl":"10.1134/S1990793125700058","url":null,"abstract":"<p>In this study, two novel α-aminophosphonic acids (HAP1 and HAP2) derived from 3-aminopropanol and 4-aminobutanol, respectively, were synthesized <i>via</i> modified Irani-Moedritzer reaction, under microwave conditions. It was found that the synthesis method gave a higher yield (in excellent yields (&gt;90%) within very short reaction times (&lt;10 min) in comparison with conventional method. The structures of the obtained molecules were confirmed by different physicochemical methods (FT-IR, <sup>1</sup>H-NMR, <sup>31</sup>P-NMR and Elemental Analysis). In order to know the effect of the main side chain length and the phosphonomethyl moiety addition on the structures, electronic, vibrational and thermodynamic proprieties, the Density Functional Theory (DFT) at the B3LYP/6–31G(<i>d</i>, <i>p</i>) level was used. Moreover, a comparative study between the obtained molecules (HAP1) and (HAP2) has been made to determine different properties of these products and analyzed by means of the HOMO–LUMO properties. The global reactivity descriptors, Mulliken atomic charges and dipole moment of the two molecules were also calculated and discussed. In addition, the synthesized molecules were screened for their antioxidant potential using: ABTS<sup>+</sup> and DPPH which exhibited excellent activity, particularly with compound (HAP2) for all the antioxidants assays. Furthermore, the synthesized compounds were evaluated for their in vitro antibacterial activity against two Gram-negative (<i>E. coli</i> and <i>P. aeruginosa</i>) and two Gram-positive bacterial strains (<i>S. pyogenes</i> and <i>S. aureus</i>) by disk diffusion method. Among synthesized compounds, compound HAP1 showed potent inhibitory activity compared to standard antibiotic. The investigated molecules may be used as lead molecules for designing new therapeutically effective antibacterial and antioxidant agents.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"300 - 318"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163686","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}
引用次数: 0
Room Temperature Liquefied Petroleum Gas Sensing Based on Reduced Graphene Oxide Thin Film 基于还原氧化石墨烯薄膜的室温液化石油气传感
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700101
M. Taheri
{"title":"Room Temperature Liquefied Petroleum Gas Sensing Based on Reduced Graphene Oxide Thin Film","authors":"M. Taheri","doi":"10.1134/S1990793125700101","DOIUrl":"10.1134/S1990793125700101","url":null,"abstract":"<p>In the present work, we demonstrate a versatile Liquefied petroleum gas sensor using reduced graphene oxide thin films fabricated by thermal annealing of graphene oxide at 250°C. The morphological modification, structural analyses and sensing behavior of the films have been investigated using UV-visible absorption spectrometry, X-ray diffraction, Fourier transform infrared, atomic force microscopy and current-voltage measurements. The measurement of the reduced graphene oxide thin film electrical properties, when exposed to different concentrations of liquefied petroleum gas, exhibit a variety of outstanding features, including excellent electrical conductivity, fast response time, good recovery behaviors, high sensitivity, and remarkable stability. These excellent properties make it ideal probe for gas sensor applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"379 - 387"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162837","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}
引用次数: 0
Polypyrrole-Coated Cobalt Ferrite Nano-Sorbent for Efficient Removal of Fast Green Dye: A Kinetic and Thermodynamic Approach 聚吡咯包覆钴铁氧体纳米吸附剂对快速绿色染料的高效去除：动力学和热力学方法
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700162
M. K. Goswami, A. Srivastava
{"title":"Polypyrrole-Coated Cobalt Ferrite Nano-Sorbent for Efficient Removal of Fast Green Dye: A Kinetic and Thermodynamic Approach","authors":"M. K. Goswami,&nbsp;A. Srivastava","doi":"10.1134/S1990793125700162","DOIUrl":"10.1134/S1990793125700162","url":null,"abstract":"<p>Water contamination constitutes a substantial global issue that affects the environment. The discharge of manufacturing waste substantially contributes to this issue. Adsorption materials have demonstrated huge potential in wastewater treatment. For the efficient removal of an anionic dye, fast green (FG), a polypyrrole-coated cobalt ferrite (PPy@CoFe<sub>2</sub>O<sub>4</sub>) magnetic nanosorbent is prepared via in-situ polymerization of pyrrole on CoFe<sub>2</sub>O<sub>4</sub> nanoparticles. Scanning electron microscopy (SEM) analysis demonstrated spherical nanoparticles with sizes around 50 nm, which was further supported by XRD data. FTIR spectra identified characteristic peaks in the 400–600 cm<sup>–1</sup> range, confirming the presence of M–O bonds and indicating the formation of spinel ferrite. Zeta-potential study showed that the surface charge of PPy@CoFe<sub>2</sub>O<sub>4</sub> is negative in alkaline media and positive in acidic media. The adsorption system adhered to a pseudo-second-order kinetic model, with the equilibrium time being determined at 50 min. The Langmuir model accurately simulated the adsorption isotherms. Under optimal conditions (pH = 5.0, volume –25 mL, adsorbent dose –100 mg, and at 303 K temperature), the maximum monolayer adsorption capacity of PPy/CoFe<sub>2</sub>O<sub>4</sub> is 85.25 mg g<sup>–1</sup>. Even after five desorption-adsorption cycles, the removal efficiency remained above 90%. Negative Δ<i>G</i>° and Δ<i>H</i>° indicate spontaneous FG adsorption onto PPy/CoFe<sub>2</sub>O<sub>4</sub>, decreasing with temperature. These findings demonstrate that the PPy/CoFe<sub>2</sub>O<sub>4</sub> composite is a highly effective adsorbent with broad potential applications for treating wastewater containing anionic dye.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"466 - 479"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162843","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}
引用次数: 0
Rapid Formation of Coating on the Surface of Cubic Boron Nitride by Thermal Explosion Reaction 热爆炸反应在立方氮化硼表面快速形成涂层
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-04-21 DOI: 10.1134/S1990793124701549
Dan Hui Han, Chong Peng, Bao Yan Liang, Guang Tong Zhou, Bin Hao Wang
{"title":"Rapid Formation of Coating on the Surface of Cubic Boron Nitride by Thermal Explosion Reaction","authors":"Dan Hui Han,&nbsp;Chong Peng,&nbsp;Bao Yan Liang,&nbsp;Guang Tong Zhou,&nbsp;Bin Hao Wang","doi":"10.1134/S1990793124701549","DOIUrl":"10.1134/S1990793124701549","url":null,"abstract":"<p>Through thermal explosion reaction, a composite coating was formed on the surface of cubic boron nitride particles using Ti/carbon black/polytetrafluoroethylene/cubic boron nitride powders as raw materials. The results indicate that after the thermal explosion reaction, the coating on the surface of cubic boron nitride particles mainly comprised Ti, TiC, TiN, and TiB<sub>2</sub> phases. When the cubic boron nitride content in the raw material was less than 50%, its surface was well coated. The coating had a relatively small structure composed of a large number of nanoscale particles. A reaction mechanism underlying the thermal explosion-induced surface coating of cubic boron nitride had been proposed.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"71 - 75"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856610","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}
引用次数: 0
Liquid CO2 Phase Change Explosion Excitation Agent Formulation Optimization and Thermal Stability Study 液态二氧化碳相变激发剂配方优化与热稳定性研究
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-04-21 DOI: 10.1134/S1990793124701537
M.-R. Du, Z.-F. Chen, R.-S. Wang, T.-Z. Wang, S.-S. Hu, W. Cao, Y.-H. Chen
{"title":"Liquid CO2 Phase Change Explosion Excitation Agent Formulation Optimization and Thermal Stability Study","authors":"M.-R. Du,&nbsp;Z.-F. Chen,&nbsp;R.-S. Wang,&nbsp;T.-Z. Wang,&nbsp;S.-S. Hu,&nbsp;W. Cao,&nbsp;Y.-H. Chen","doi":"10.1134/S1990793124701537","DOIUrl":"10.1134/S1990793124701537","url":null,"abstract":"<p>In order to study the technology of liquid CO<sub>2</sub> phase transition explosion and optimize the thermal safety performance of the initiating agent formulation, a reference was made to the classic British formula. The optimized formulation of the initiating agent obtained by using the MATLAB calculation program was tested for its combustion characteristics, sensitivity characteristics, thermal decomposition characteristics and thermal stability performance by ignition test, sensitivity test, thermogravimetric analysis, differential scanning calorimetry, and temperature resistance test. The thermodynamic data obtained were theoretically calculated by the Ozawa method, and the long-term use temperature of the initiating agent was calculated according to empirical formulas. The initiating agent cannot be ignited in the open air. It is feasible to design an optimized formulation by accurately controlling the content of ammonium oxalate, which can also regulate its thermochemical stability to a certain extent.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"57 - 70"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856611","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}
引用次数: 0
Computational Study on Enhanced Conversion Efficiency of MAPbI3/({mathbf{CuIn}_{x}}{mathbf{Ga}_{{1 - x}}}{mathbf{Se}_{2}}) Heterojunction Solar Cells MAPbI3/ ({mathbf{CuIn}_{x}}{mathbf{Ga}_{{1 - x}}}{mathbf{Se}_{2}})异质结太阳能电池提高转换效率的计算研究
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2025-04-21 DOI: 10.1134/S1990793124701550
N. Mekhaznia, B. Zaidi, M. A. Tag, I. Saouane
{"title":"Computational Study on Enhanced Conversion Efficiency of MAPbI3/({mathbf{CuIn}_{x}}{mathbf{Ga}_{{1 - x}}}{mathbf{Se}_{2}}) Heterojunction Solar Cells","authors":"N. Mekhaznia,&nbsp;B. Zaidi,&nbsp;M. A. Tag,&nbsp;I. Saouane","doi":"10.1134/S1990793124701550","DOIUrl":"10.1134/S1990793124701550","url":null,"abstract":"<p>This study focuses on optimizing the performance of MAPbI<sub>3</sub>/<span>({text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> heterojunction solar cells to achieve enhanced efficiency through computational simulations using SCAPS-1D. We investigated the influence of variations in the Ga/Ga + In ratio within<span>(~{text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> the absorber layer on device performance. The simulation results revealed a direct correlation between the gallium content and the <i>J</i>–<i>V</i> parameters; we identified an optimum ratio that maximized the efficiency. Subsequently, we explored the effect of absorber layer thickness, acceptor density, interface defects, and operating temperature on device performance, focusing on the optimum gallium content in the <span>({text{CuI}}{{{text{n}}}_{x}}{text{G}}{{{text{a}}}_{{1 - x}}}{text{S}}{{{text{e}}}_{2}})</span> layer. Under optimized conditions, the results indicate that adjusting the gallium content can significantly enhance the designed solar cell performance, resulting in impressive characteristics, including an open-circuit voltage of 1.2847 V, a short-circuit current density of 25.2992 mA/cm<sup>2</sup>, a fill factor of 89.54%, and an overall efficiency of 29.10%. These findings highlight the crucial significance of the gallium content and provide valuable insights for advancing sustainable photovoltaic technologies.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 1","pages":"76 - 84"},"PeriodicalIF":1.4,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856483","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}
引用次数: 0
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