Chemical Physics Impact最新文献

{"title":"Effect of π-linkers in Triphenylamine-EDOT based dye sensitizers for DSSCs: A DFT approach","authors":"Pooja Kundu,&nbsp;Prabhakar Chetti","doi":"10.1016/j.chphi.2025.100865","DOIUrl":"10.1016/j.chphi.2025.100865","url":null,"abstract":"<div><div>In this study, organic molecules with various π-linkers having triphenylamine (TPA) donor core and 3,4-ethylenedioxythiophene (EDOT) as internal acceptor in conjugation with cyanoacrylic acid (CAA) anchoring group on the photovoltaic performance were systematically investigated. The charge transportability, stability, and optical characteristics was estimated using density functional theory (DFT) technique. The molecules exhibited wide absorption spectra ranges 370–480 nm with a noticeable trend towards longer wavelengths, accompanied by low excitation energies. The HOMO (H), LUMO (L), HOMO-LUMO energy gap (∆E_g), ionization potential (IP), electron affinity (EA), reorganization energy are assisted for consideration of suitable energy levels for charge transfer, electron injection, dye regeneration. The impact of π-linkers on the efficacy of DSSCs was determined by scrutinizing necessary photovoltaic parameters like J_SC, ΔG_reg, ΔG_inj, LHE, V_OC, DOS and power conversion efficiency. The dye (<strong>NH</strong>) with pyrrole π-linker influences the absorption energies for achieving high-efficiency (7.49 %) for solar cell and provide valuable insights into the configuration relationship of organic sensitizers. These findings highlight the potential of reported dye molecules that can exhibit enhanced electronic characteristics has broadened possibilities for the optimization of their photovoltaic properties and are better sensitizers for the assembly of dye sensitized solar cells (DSSCs).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100865"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Metal-Organic Frameworks (MOFs): Synthesis, Properties, and Applications - An In-Depth Review","authors":"Fatima zohra Zeggai ,&nbsp;Zouhair Ait-Touchente ,&nbsp;Khaldoun Bachari ,&nbsp;Abdelhamid Elaissari","doi":"10.1016/j.chphi.2025.100864","DOIUrl":"10.1016/j.chphi.2025.100864","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs) are a novel category of crystalline porous hybrid materials that may be precisely adjusted regarding their structure, porosity, and functionality. Their extensive surface area, meticulously engineered pore structures, and diverse synthesis techniques—such as hydrothermal, microwave, electrochemical, and mechanochemical methods—position them prominently for applications in energy storage, gas separation, environmental remediation, and catalysis. Nonetheless, issues like inadequate photocatalytic effectiveness, suboptimal electronic conductivity, and structural instability hinder their large-scale application. Innovative techniques such as heteroatom doping, defect engineering, and the creation of hybrid composites have resulted in significant advancements. For instance, Ti-doped MOFs show a 40% increase in photocatalytic hydrogen evolution, while Ni-MOF composites that conduct electricity show a fivefold increase. This essay looks in depth at MOF synthesis, structure-property relationships, and new ways to make things work better. It also shows possible future research paths, such as making MOFs that can do more than one thing, bioinspired frameworks, and AI-enhanced MOF designs, to get around current problems and find new uses for MOFs in the future.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100864"},"PeriodicalIF":3.8,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel ceramic Gd3M2Al3O12: M=Ce+3, Fe+3:Optical properties and potential applications","authors":"Dewasthali Tejaswi Ramchandra,&nbsp;Suman Rani","doi":"10.1016/j.chphi.2025.100861","DOIUrl":"10.1016/j.chphi.2025.100861","url":null,"abstract":"<div><div>Garnets are becoming popular for improving photonic device efficiency due to their chemical and physical stability, making them ideal for electronics, optics, and material science. This work studies the structural and optical properties of Gd₃Ce₂Al₃O₁₂ (GCAG) and Gd₃Fe₂Al₃O₁₂ (GFAG), synthesized using the sol-gel method, with sintering at 1100 °C for GCAG and 950 °C for GFAG. FESEM and FTIR spectroscopy were used to analyze phase composition and microstructure. UV–Vis spectroscopy revealed a band gap of 3.73 eV for GCAG and 2.63 eV for GFAG. Both GCAG and GFAG exhibit multicolor emission in their Down Conversion (DC) emission spectra, highlighting their intriguing optical properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100861"},"PeriodicalIF":3.8,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143684838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Materials on the frontier: A review on groundbreaking solutions for hydrogen storage applications","authors":"Siti Nurqurratulainie Miskan ,&nbsp;Bashir Abubakar Abdulkadir ,&nbsp;Herma Dina Setiabudi","doi":"10.1016/j.chphi.2025.100862","DOIUrl":"10.1016/j.chphi.2025.100862","url":null,"abstract":"<div><div>As global energy shifts toward sustainable solutions, switching to sustainable energy, particularly those involving energy storage from hydrogen, relies on effective storage technologies. This is necessary for harnessing the potential of hydrogen as a clean energy carrier. This review discussed the latest advancements in materials designed to improve hydrogen storage efficiency, safety, and scalability. The articles reported different storage materials, such as metal hydrides, chemical hydrides, advanced adsorbents, and their challenges and prospects. Developing innovations like nanostructured and hybrid materials are explained, showing how these cutting-edge approaches improve hydrogen kinetics. However, despite the advancements, challenges like feasibility and sustainability remain. Hence, this study discusses these barriers through life cycle assessments and recycling. Moreover, the study offers an understanding of the applications of these materials, illustrating their prospects to simplify a hydrogen economy. Through examining current research and identifying important trends, the article aims to illuminate the way forward for materials science in hydrogen storage applications. The findings highlight the importance of material development and emphasise the collaborative efforts researchers require to realise the potential of hydrogen as a keystone of sustainable energy systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100862"},"PeriodicalIF":3.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637540","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of poly (vinyl alcohol)/Argenome mexicana extract composite nanofibers by electrospinning for antifungal and antimicrobial exploits","authors":"Manivannan Madhaiyan ,&nbsp;Sathiya Nathan Selvam ,&nbsp;Prasath Manivannan ,&nbsp;Kamaraj Sattu ,&nbsp;Dharmaraj Nallasamy ,&nbsp;Prabu Periyasamy","doi":"10.1016/j.chphi.2025.100860","DOIUrl":"10.1016/j.chphi.2025.100860","url":null,"abstract":"<div><div>Argenome mexicana (AM) is used in traditional chinese medicine. Isoquinoline alkaloids, such as berberine, coptisine, palmatine and magnoflorine are the primary active ingredients in AM; these compounds exhibit several pharmacological properties. Poly (vinyl alcohol) (PVA), a synthetic biocompatible polymer is widely utilised in food, pharmaceutical, cosmetic and packaging sectors. PVA can also be utilised as a matrix to incorporate functional components. In this study, the impact of AM extract concentrations on the morphologies, as well as the antibacterial and antifungal capabilities of PVA/AM extract composite nanofibers were investigated. FT-IR, XRD, SEM, TGA and cytotoxicity study were among the characterisation methods used. The antibacterial and antifungal potential of these nanofibers were assessed against <em>Staphylococcus aureus</em> and <em>Staphylococcus epidermidis</em>. Cytotoxicity of the fabricated composite nanofibers carried out fibroblast cells (NIH 3T3), no cytotoxic effects were observed.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100860"},"PeriodicalIF":3.8,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the role of ligand structure in modulating chiral europium complex luminescence","authors":"Dr. Md. Jahidul Islam ,&nbsp;Md. Hafizul Islam","doi":"10.1016/j.chphi.2025.100859","DOIUrl":"10.1016/j.chphi.2025.100859","url":null,"abstract":"<div><div>Circularly Polarized Luminescence (CPL) is a phenomenon where chiral luminescent materials emit light preferentially polarized in a specific direction. This property arises from the interaction of chiral ligands with lanthanide ions, inducing chirality into the luminescent center, with potential applications in information storage, optoelectronic devices, and bioimaging. This study reports the synthesis of a europium complex, [Eu(+tfc)₃(DPT)](H₂O)₂, incorporating a 3-(+)-trifluoroacetyl camphorate (tfc) chiral ligand and a triphenylene phosphine oxide ligand (DPT) adopting the well-established method. The compound is characterized using elemental analysis, ¹H and ³¹P NMR, FTIR, TGA, and XRD. The [Eu(+tfc)₃(DPT)](H₂O)₂ complex exhibits photoluminescence with an absolute quantum yield of 2.6 %, a lifetime of 0.323 ms, and a CPL dissymmetry factor of 0.038, alongside excellent thermal stability upto 320 °C. However, energy mismatch between the ligands and the europium ion results in non-radiative decay and reduced luminescence efficiency. This mismatch is attributed to the amorphous nature and rotational freedom of the ligands. The novel triphenylene phosphine oxide ligand enhances photophysical properties, highlighting the complex's potential for CPL-related applications, though further optimization is necessary.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100859"},"PeriodicalIF":3.8,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143619725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, Spectroscopic, Thermal and Morphological Evaluation of Biogenic ZnO/Ag Nanocomposite using Moringa oleifera Seed Extract for Enhanced Antimicrobial Efficacy","authors":"Reena Francy Biju,&nbsp;Jaffrin G,&nbsp;Jobisha J,&nbsp;Matharasi A,&nbsp;Surya Prabha A,&nbsp;Vinisha V,&nbsp;Mary Linet J,&nbsp;Arul Martin Mani J","doi":"10.1016/j.chphi.2025.100850","DOIUrl":"10.1016/j.chphi.2025.100850","url":null,"abstract":"<div><div>In this study, an eco-friendly plant-mediated synthesis method was used to prepare ZnO/Ag nanocomposite with the aid of <em>miracle tree</em> (<em>Moringa oleifera</em>) seeds for potential biomedical applications. The crystalline nature and structural properties of the prepared nanocomposite were determined using X-ray diffraction (XRD), revealing the hexagonal and cubic phases of ZnO and Ag respectively, with the average crystallite size of 23 nm by the Scherrer method. The strain-induced size was also evaluated using the Williamsom-Hall method. Fourier Transform Infrared (FT-IR) spectroscopy confirmed the presence of functional groups while UV–Visible spectroscopy revealed the characteristic absorption bands of the ZnO and Ag in the prepared nanocomposite alongside disclosing the bandgap to be 2.91eV. Optical parameters including Urbach energy and refractive index were examined indicating promising optical application. XPS Analysis provides both qualitative and quantitative insights into the chemical composition and electronic states, offering a comprehensive understanding of the composite's surface characteristics. Thermogravimetric Analysis (TGA) of the as-prepared nanocomposite provided insights into the thermodynamic stability, evincing the activation energy to be 18.39 kJ mol⁻¹. Furthermore, the thermodynamic parameters like Enthalpy, Entropy and Gibbs free energy were also evaluated. Field Emission Scanning Electron Microscopy (FE-SEM) with EDAX, Transmission Electron Microscopy (TEM) and High-Resolution Transmission Electron Microscopy (HR-TEM) with SAED analysis furnished information about the morphology, particle size distribution and chemical composition of the synthesized nanocomposite. The as-prepared biogenic nanocomposite was tested for antimicrobial activity. The synergistic effect of phyto-synthesized metal oxide and noble metal as a nanocomposite with enhanced antibacterial and antifungal potency against <em>Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Bacillus cereus</em>, and <em>Aspergillus niger</em>, highlights its potential applications in antimicrobial coating and biomedical field.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100850"},"PeriodicalIF":3.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical analysis of non-fullerene acceptor based bulk heterojunction organic solar cell with copper based Hole Transport Layers","authors":"Hafiz Noman Yasir ,&nbsp;Khalid Riaz ,&nbsp;Khalid Naseer ,&nbsp;Muhammad Zulfiqar ,&nbsp;Ijaz Hussain ,&nbsp;Nargis Bano","doi":"10.1016/j.chphi.2025.100854","DOIUrl":"10.1016/j.chphi.2025.100854","url":null,"abstract":"<div><div>The enhanced efficiency and stability of non-fullerene acceptor bulk heterojunction organic solar cells (NFA-BHJ-OSCs) in comparison to traditional fullerene acceptor solar cells, have drawn significant attention. The primary aim of this study is to examine the impact of various copper based Hole Transport Layers (HTLs) to increase the electronic conductivity of the cell. It is anticipated that using proper HTL and optimizing its specific parameters will result in the highest efficiency within these structural configurations. The performance of bulk heterojunction organic solar cell based on a Non-Fullerene Acceptor has been investigated using SCAPS-1D. The study dealt with the utilization of TiO₂ as the ETL and CuSbS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, CuO, CFTS, CBTS, CuI, Cu₂O as the HTL and found, PBDB-T:ITIC absorber layer surpasses other absorber layers due to its superior optical and electrical properties, when coupled with Cu₂O as HTL and TiO₂ as ETL. The changes into the absorber layer thickness, defect density, and doping level are carried out numerically to determine their effect on device performance and efficiency. We determined the Short Circuit Current Density, Open Circuit Voltage, Fill Factor, and Power Conversion Efficiency (PCE) to be 19.38 mAcm⁻², 1.0893 V, 78.14%, and 16.50%, respectively, based on our optimization efforts.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100854"},"PeriodicalIF":3.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stacked dimer (C6H6F6)2 Janus based alkalides with ultraviolet transparency and remarkable NLO response","authors":"Muhammad Sohaib ,&nbsp;Sehrish Sarfaraz ,&nbsp;Kaynat Akhtar ,&nbsp;Imene Bayach ,&nbsp;Nadeem S. Sheikh ,&nbsp;Khurshid Ayub","doi":"10.1016/j.chphi.2025.100858","DOIUrl":"10.1016/j.chphi.2025.100858","url":null,"abstract":"<div><div>The scientific community is constantly devoting efforts to investigate novel approaches for designing and producing materials possessing a large non-linear optical response. A successful idea is to design an excess electron system i.e., alkalide. Herein, we present alkalides based stacked dimer Janus molecule, SA′-2-M complexes (M = Li, K&amp; Na and SA′ = Li₂F, K₂F, Na₂F &amp;Li₃O, K₃O, Na₃O) using superalkali as an excess electrons’ source for alkali metals. The computed interaction energies corroborated the thermodynamic stability of the studied complexes. NBO charge transfer analysis as well as through HOMO(s) densities are used to corroborate the alkalide nature of the studied complexes. The density of HOMO is observed on the doped alkali metals i.e. Li, K or Na reflecting the alkalide nature. The absorption analysis indicates the transparency of studied M₂′F-2-M and M₃′O-2-M compounds in the ultraviolet region, indicating the maximum absorptivity (λ_max) in Vis and near IR regions of spectrum. The highest value of first hyperpolarizability (<em>β_o</em>) is calculated for the K₂′F-2-K (1.7 × 10⁶ au) and Na₃′O-2-K (4.5 × 10⁶ au) from M₂′F-2-M and M₃′O-2-M series, respectively. The high dc-Kerr effect values <em>e.g., max</em> ∼10⁹ and 10¹⁰ au for M₂′F-2-M and M₃′O-2-M series have been seen, respectively. These results imply that our studied complexes are designed with a new perspective on logical design of the stable materials with remarkable NLO response.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100858"},"PeriodicalIF":3.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photocatalytic degradation of Acid blue 113 dye by montmorillonite/copper ferrite nanocomposite: Characterization, optimization, and toxicity assessment","authors":"Sulieman Ibraheem Shelash ,&nbsp;Afsaneh Khodadadi ,&nbsp;Sana Shahab ,&nbsp;Sarah Jaafar Saadoon ,&nbsp;Nezamaddin Mengelizadeh ,&nbsp;Davoud Balarak ,&nbsp;Kadhim A. Muhsin Al-Zaidy","doi":"10.1016/j.chphi.2025.100857","DOIUrl":"10.1016/j.chphi.2025.100857","url":null,"abstract":"<div><div>The MMT/CuFe₂O₄ nanocomposite, prepared based on loading spinel ferrite copper (CuFe₂O₄) nanoparticles onto montmorillonite (MMT), was selected as a catalyst for removing acid blue 113 dye (AB113) in the system operated in the presence of UV and visible light. Response Surface Methodology (RSM) served as the tool for optimizing the considered parameters, and maximum efficiency of 99.2 % was obtained. Generating superoxide (^•O₂^-) radical, hydroxyls (^•OH), holes (<em>h</em>⁺), and electrons (e^-) during the studied process was confirmed based on trapping experiments. The dye degradation efficiency, after the five consecutive reaction cycles, had only a low decrease (&lt;6 %). In the MMT-CuFe₂O₄/Visible system, the degradation of AB113 was significantly impeded by anions like Cl^-, NO₃^-, HCO₃^-, and SO₄^2-. The primary species in the catalytic system, as revealed by trapping experiments, is ^•OH. By conducting the experiments in the presence of <em>Daphnia Magna</em> for assessing the toxicity of the treated solution, a detectable reduction in the toxicity was achieved. Our results were also representative of approximately similar results for degrading dye in the presence of both UV and visible lights. The results illustrated that the BOD₅/COD (biological oxygen demand over 5 days/chemical oxygen demand) and BOD₅/TOC (Total Organic Carbon) ratios were enhanced from 0.191 to 0.764 and 0.641 to 1.47, respectively, as the irradiation period was prolonged from 10 to 120 min. The synergistic effect of CuFe₂O₄ and MMT in the nanocomposite enhances the photocatalytic degradation of Acid Blue 113 dye by generating reactive oxygen species, leading to effective dye breakdown and mineralization under light irradiation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100857"},"PeriodicalIF":3.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}