Chemical Physics Impact最新文献

{"title":"Shape factor analysis of water and aluminium oxide nanoparticles in a porous medium with slip effects","authors":"Prasun Choudhary ,&nbsp;K. Loganathan ,&nbsp;Kavita Jat ,&nbsp;Kalpna Sharma ,&nbsp;S. Eswaramoorthi","doi":"10.1016/j.chphi.2025.100882","DOIUrl":"10.1016/j.chphi.2025.100882","url":null,"abstract":"<div><div>This article explores the flow of a nanofluid over a flat plate subjected to a magnetic field. The chosen nanofluid comprises Al₂O₃ nanoparticles mixed in water as the base fluid. Various nanoparticle shapes are analyzed to inspect fluid flow and thermal transfer features. The impacts of first-order velocity slip and a porous medium are also examined. The governing flow equations are nonlinear partial differential equations that are reduced into ordinary differential equations by similarity transformations, and these reduced equations are subsequently solved numerically with the bvp4c MATLAB solver. The achieved numerical outcomes are approved using an analytical approach known as the optimal auxiliary functions method. The implications of critical parameters on flow profiles and physical quantities are illustrated via graphs and tables. Different velocity curves correspond to magnetic parameter <span><math><mi>M</mi></math></span> showing that fluid velocity <span><math><mrow><msup><mi>f</mi><mo>′</mo></msup><mrow><mo>(</mo><mi>η</mi><mo>)</mo></mrow></mrow></math></span> decreases, while higher inputs of nanoparticle volume fraction <span><math><msub><mstyle><mi>Φ</mi></mstyle><mn>1</mn></msub></math></span> enhance fluid velocity. Higher inputs of porosity parameter <span><math><mrow><mi>P</mi><mi>s</mi></mrow></math></span> lead towards improved temperature distribution <span><math><mrow><mi>θ</mi><mo>(</mo><mi>η</mi><mo>)</mo></mrow></math></span>, while enhanced inputs of velocity slip parameter <span><math><msub><mi>S</mi><mi>v</mi></msub></math></span> provide reduced temperature profiles. This study also suggests that heat transfer enhancement varies much more significantly than the drag reduction effect in the obtained data. Streamlines and isotherm lines are also illustrated to examine the velocity and temperature characteristics for designated nanoparticle shapes.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100882"},"PeriodicalIF":3.8,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of the structure and Mulliken charges in Tm3+-doped bismuth silicate crystals","authors":"Xuefeng Xiao ,&nbsp;Yan Zhang ,&nbsp;Yunlong Zhang ,&nbsp;Yan Huang ,&nbsp;Jiayi Chen ,&nbsp;Han Zhang ,&nbsp;Jiashun Si ,&nbsp;Shuaijie Liang ,&nbsp;Qingyan Xu ,&nbsp;Huan Zhang ,&nbsp;Lingling Ma ,&nbsp;Cui Yang ,&nbsp;Xuefeng Zhang ,&nbsp;Jiayue Xu ,&nbsp;Tian Tian ,&nbsp;Hui Shen","doi":"10.1016/j.chphi.2025.100881","DOIUrl":"10.1016/j.chphi.2025.100881","url":null,"abstract":"<div><div>In this paper, based on the first principles of density functional theory, the Materials Studio software was used to calculate and analyze the crystal structure and Mulliken charge distribution of bismuth silicate (Bi₄Si₃O₁₂, BSO) crystal doped with Tm³⁺ ions. The virtual crystal approximation approach was utilized to examine the impact of varying Tm³⁺ doping concentrations (1/12, 1/6, and 1/3) on BSO crystals. Our findings from the structural and Mulliken charge assessments reveal that a higher Tm³⁺ doping level can disrupt the symmetry of the crystal lattice. As the Tm³⁺ doping ratio rises, the Tm-O bond length initially shortens and subsequently lengthens, displaying covalent bond traits. The Tm-O bond length reaches its minimum when the Tm³⁺ doping ratio is set at 1/6. Concurrently, the Bi-O bond length follows a similar pattern of initial reduction followed by an increase. The Bi-O bond length is also minimized at a Tm³⁺ doping ratio of 1/6. This suggests that a Tm³⁺ doping ratio of 1/6 leads to an enhancement in the covalent character between Tm-O and Bi-O atomic pairs within the BSO crystal.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100881"},"PeriodicalIF":3.8,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"QbD-based green synthesis and multifaceted characterization of silver nanoparticles from Mitragyna parvifolia leaves extract with enhanced bio-efficacy","authors":"Sukanya Pote,&nbsp;Preeti Salve","doi":"10.1016/j.chphi.2025.100880","DOIUrl":"10.1016/j.chphi.2025.100880","url":null,"abstract":"<div><div>The current study demonstrates a novel, eco-friendly synthesis of silver nanoparticles (AgNPs) using <em>Mitragyna parvifolia</em> leaf extract, guided by a Quality by Design (QbD) approach to enhance their anti-inflammatory efficacy. Distinct from conventional chemical methods, this green strategy leverages phytochemicals as natural reducing and stabilizing agents. A central composite design was employed to optimize reaction temperature and incubation time, enabling controlled nanoparticle synthesis with improved bio-efficacy. The synthesized AgNPs were characterized using spectroscopic and microscopic techniques, confirming the formation of spherical, crystalline nanoparticles with a zeta potential of –27.1 mV, indicative of high stability. UV–Vis spectroscopy revealed a surface plasmon resonance peak at 438 nm, while FTIR analysis indicated the presence of functional groups (–NH, –CH, –<em>C</em> = <em>C</em>), confirming successful capping by <em>M. parvifolia</em> phytoconstituents. XRD analysis confirmed a face-centered cubic structure with an average crystallite size of 13.05 nm, and TEM analysis revealed well-dispersed spherical particles ranging from 18 to 22 nm, with SAED patterns supporting their crystalline nature. The anti-inflammatory potential of the synthesized AgNPs was evaluated in vitro, showing significant COX-2 inhibition (IC₅₀ = 56.49 µg/ml), protein denaturation inhibition (73.89 % at 300 µg/ml), and membrane stabilization (85.94 % at 100 µg/ml), substantially outperforming the crude extract. These enhancements are attributed to the nanoscale size and effective phytochemical interaction. This study underscores the promise of QbD-optimized, plant-mediated AgNPs as potential anti-inflammatory agents and highlights their relevance in the development of sustainable nanomedicine.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100880"},"PeriodicalIF":3.8,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultra-fast real time ethanol sensing behavior and reduction in optical bandgap of the hydrothermally synthesized V2O5/ZnO nanocomposites","authors":"Abdul Hakim Shah ,&nbsp;Muhammad Anas ,&nbsp;Muneerah Alomar ,&nbsp;Muhamad Hanif ,&nbsp;Muhammad Zubair ,&nbsp;Nazir ur Rehman","doi":"10.1016/j.chphi.2025.100879","DOIUrl":"10.1016/j.chphi.2025.100879","url":null,"abstract":"<div><div>Owing to the significance of metal oxides based nanostructures for the gas sensing applications, this work reports the hybrid V₂O₅/ZnO nano-particles/rods nanocomposites (with different V₂O₅-ZnO contents ratios; (10:1 (VZ-I), 8:1 (VZ-II) and 6:1 (VZ-III)) prepared via hydrothermal method and characterized for structure, morphology, composition, photoluminescence and optical bandgap by XRD, FESEM, EDX, Photo-Luminescence (PL) and UV–Vis spectroscopy, respectively. Structure of the nanocomposite was reported to consist of both V₂O₅ and ZnO phases, alongwith V₂O₃ phase in slight amount at the hetero-structure. Morphology of the nanocomposites is observed as V₂O₅ nanoparticles (∼10–20 nm), densely anchored into the ZnO nanorods (∼500–700 nm), executing a large surface area. PL spectra indicates that the V₂O₅ emissions peaks get increased in intensity in nanocomposites but decrease with further increase in the ZnO contents. Tauc’s plot is applied to estimate the optical bandgap variation, showing that the bandgap of the nanocomposites lies within those of V₂O₅ and ZnO individual metal oxides, However, it lowers below that of V₂O₅ for the VZ-III nanocomposite. Gas sensors based, on the nanocomposites, were tested for sensitivity in static and dynamic response modes at three distinct temperatures, 100, 140 and 190 °C and the VZ-III nanocomposites exhibits a stable and fast response pattern as compared with the other two nanocomposites and hence declares the VZ-III nanocomposites a promising candidate for gas sensors which is explained on the basis of surface redox reactions and energy band models.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100879"},"PeriodicalIF":3.8,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering amphiphilic gold thiolate clusters for enhanced luminescence and controlled assembly","authors":"Dr. Md. Jahidul Islam,&nbsp;Md. Hafizul Islam","doi":"10.1016/j.chphi.2025.100877","DOIUrl":"10.1016/j.chphi.2025.100877","url":null,"abstract":"<div><div>Amphiphilic gold thiolate clusters have garnered significant interest due to their versatile structural and optical properties, making them valuable for applications in nanotechnology and biophotonics. This study outlines a systematic approach to synthesizing AuS-C11H23-PEG17 gold thiolate nanoparticles through a multi-step process. The thiol ligand, HS-C11-PEG17, is synthesized via reactions involving PEG modification, thiol introduction, and disulfide reduction, with structural confirmation through ¹H NMR and elemental analysis. The subsequent formation of gold thiolate clusters involves reacting AuCl₄·4H₂O with HS-C11-PEG17, followed by purification to yield nanoparticles with a molecular size of 10 nm as measured by DLS (Dynamic Light Scattering). SAXS (Small Angle X-ray Scattering), and HPLC (High-Performance Liquid Chromatography) analyses reveal time-dependent nanoparticle growth and reaction progress, while mass spectrometry identifies cyclic and open tetramer cluster species. AFM imaging highlights solvent- and concentration-dependent assembly morphologies, ranging from multilayers to needle-like structures. Photophysical studies demonstrate an 800-fold increase in emission intensity within 24 h, with emission influenced by alkyl chain length and PEG chain properties. These findings underline the amphiphilic ligand's role in cluster assembly, aurophilic interactions, and optical properties, showcasing the potential of AuS-C11-PEG17 clusters in advanced nanotechnological applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100877"},"PeriodicalIF":3.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent development in plant-mediated zinc oxide nanoparticles with biomedical applications","authors":"Pandiselvi Ravi,&nbsp;Shyamaladevi Babu","doi":"10.1016/j.chphi.2025.100870","DOIUrl":"10.1016/j.chphi.2025.100870","url":null,"abstract":"<div><div>Nanotechnology has emerged as a pivotal field in materials science, fostering innovations and advancements across numerous applications. Among nanoparticles, zinc oxide nanoparticles (ZnO NPs) have garnered significant interest due to their exceptional physicochemical properties, including high exciton-binding energy, wide band gap, biocompatibility, and unique antibacterial, antioxidant, and anti-inflammatory activities. This review highlights the synthesis, structural features, and biomedical applications of ZnO NPs, emphasizing eco-friendly green synthesis methods. These methods leverage biological agents such as plant extracts, fungi, and bacteria, ensuring sustainable, cost-effective, and environmentally benign nanoparticle production. The plant-mediated synthesis of ZnO NPs is particularly notable, utilizing phytochemicals for reducing and stabilizing nanoparticles, which exhibit enhanced biological activity. ZnO NPs hold promise in diverse biomedical applications, including wound healing, cancer therapy, targeted drug delivery, antimicrobial coatings, and Alzheimer's treatment. Their pharmacokinetic behaviour and size-dependent properties are crucial in their therapeutic efficacy and toxicity. Despite their advantages, challenges remain in achieving controlled synthesis and understanding their interaction with biological systems. This review underscores the potential of ZnO NPs as a versatile material for revolutionary advancements in medicine while advocating for sustainable production methods.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100870"},"PeriodicalIF":3.8,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green synthesis and detailed characterization of selenium nanoparticles derived from Alangium salviifolium (L.f) Wangerin","authors":"Karunya Saravanan ,&nbsp;Manivannan Madhaiyan ,&nbsp;Prabu Periyasamy ,&nbsp;Prasath Manivannan ,&nbsp;Alpaslan Bayrakdar ,&nbsp;Dr. V. Balakrishnan","doi":"10.1016/j.chphi.2025.100876","DOIUrl":"10.1016/j.chphi.2025.100876","url":null,"abstract":"<div><div>In recent years, the environmentally sustainable synthesis of selenium nanoparticles (Se NPs) has garnered significant interest owing to its prospective applications in medicine, electronics, and environmental remediation. This work investigates the eco-friendly synthesis of Se NPs using extracts from <em>Alangium salviifolium</em> leaves and fruits, emphasizing the optimization of the extraction method to increase the output of phytochemicals that promote the reduction of selenium ions into nanoparticles. The characterization of the synthesized Se NPs was conducted utilizing sophisticated analytical techniques to clarify their structural, morphological, and compositional attributes. UV–Vis spectroscopy validated the effective synthesis of Se NPs via a characteristic surface plasmon resonance peak. The FTIR study elucidated the functional groups in the extracts and their interactions with selenium throughout the reduction process. XRD analysis demonstrated the crystalline structure of the produced nanoparticles, with peaks aligned to distinct selenium phases, so validating their effective synthesis. FESEM integrated with EDS offered detailed morphological insights and elemental composition analysis, demonstrating uniform distribution and size consistency among the nanoparticals. Elemental mapping further corroborated the presence of selenium within the synthesized structures. Additionally, HR-TEM combined with SAED provided atomic-level insights into the crystallinity and size distribution of Se NPs, revealing their potential for various applications. The synthesized nanoparticles exhibited remarkable stability and biocompatibility, suggesting promising prospects for biomedical applications. This study not only highlights an effective green synthesis route for Se NPs but also underscores the importance of utilizing natural resources in nanomaterial production. The findings contribute significantly to nanotechnology by providing a sustainable approach to nanoparticle synthesis while paving the way for future research into their functional applications across diverse sectors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100876"},"PeriodicalIF":3.8,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the therapeutic role of penfluridol and BMS-754,807: NUDT5 inhibition in breast cancer","authors":"Majed S. AlFayi ,&nbsp;Mohd Saeed ,&nbsp;Irfan Ahmad ,&nbsp;Mohd Adnan Kausar ,&nbsp;Samra Siddiqui ,&nbsp;Saba Irem ,&nbsp;Faisal Fawaz Alshammari ,&nbsp;Riadh Badraoui ,&nbsp;Dharmendra Kumar Yadav","doi":"10.1016/j.chphi.2025.100871","DOIUrl":"10.1016/j.chphi.2025.100871","url":null,"abstract":"<div><div>Breast cancer (BC) remains a leading cause of cancer-related mortality among women, with hormone-receptor-positive subtypes frequently developing resistance to standard therapies. Nudix hydrolase 5 (NUDT5), an enzyme integral to ADP-ribose metabolism, DNA repair, and hormone-driven transcription, has emerged as a promising therapeutic target. This study employed computational drug discovery approaches to identify potential NUDT5 inhibitors from FDA-approved compounds in the Drug-Lib database. Virtual screening and molecular docking revealed four promising candidates: Afacifenacin, Penfluridol, Belaperidone, and BMS-754,807. Detailed molecular dynamics simulations validated their stability, with trajectory analyses, including RMSD, RMSF, and PCA-based free energy landscapes, highlighting consistent and favourable interactions. Among these, BMS-754,807 demonstrated the strongest inhibitory potential, with stable binding, superior hydrogen bonding interactions, and the lowest free energy values. These findings emphasize the therapeutic promise of these compounds, particularly BMS-754,807, in targeting hormone-resistant breast cancer. Future in vitro and in vivo studies will be crucial to confirm these results and advance these inhibitors toward clinical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100871"},"PeriodicalIF":3.8,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, toxicity and antioxidant activity of phenolic benzimidazole derivatives: In vitro and in silico studies","authors":"Mithun Rudrapal ,&nbsp;Mohammad Mojammil ,&nbsp;Azmal Farooque ,&nbsp;Masoom Ansari ,&nbsp;André M. de Oliveira ,&nbsp;Johra Khan","doi":"10.1016/j.chphi.2025.100875","DOIUrl":"10.1016/j.chphi.2025.100875","url":null,"abstract":"<div><div>Benzimidazole derivatives have attracted significant attention due to their diverse pharmacological activities, including antimicrobial, anticancer, and antioxidant properties. This article reports the synthesis of two benzimidazole derivatives (2-(2-benzimidazolyl)phenol (<strong>3a</strong>) and 4-(1H-benzimidazol-2-yl)-2-methoxyphenol (<strong>3b</strong>)) via the condensation of o-phenylenediamine with aromatic aldehydes, their structural characterization using FT-IR, NMR, and HR-MS analyses, and the evaluation of their toxicity, antioxidant potential, and molecular interactions with NAD(P)H oxidase. Acute toxicity tests assessed in zebrafish reveals a concentration-dependent toxic effect. <strong>3a</strong> lethal dose measured to kill 50 % of test fishes was 3.163 mg/L, and 1.88 mg/L for <strong>3b</strong> Antioxidant activity was determined using the DPPH radical scavenging assay, with compound <strong>3a</strong> demonstrating higher radical scavenging efficiency than <strong>3b</strong> Molecular docking studies indicated that both compounds interact with NAD(P)H oxidase, with <strong>3b</strong> showing a stronger binding affinity due to additional functional groups facilitating enhanced interactions, with H-bond interactions between <strong>3a</strong> phenolic OH and Pro 696 and between benzimidazole NH and Asn 710, as well as H-bond interaction between <strong>3b</strong> benzimidazole NH and Glu 482, and steric interactions between 3b O-ether and Tyr 481 and between aromatic ring and Ser 564. Molecular dynamics simulations confirmed that these interactions influenced enzyme flexibility, the <strong>3b</strong> binding region exhibiting much greater flexibility than the ADP and <strong>3a</strong> binding regions, what suggests a negative correlation between binding ability and rigidity, which may be associated with competitive interactions between residues within the enzyme itself and the binding of the <strong>3b</strong> ligand. Density functional theory (DFT) calculations provided insight into the antioxidant mechanisms, suggesting that <strong>3b</strong> predominantly follows a hydrogen atom transfer (HAT) mechanism, whereas <strong>3a</strong> exhibits a stronger electron-donating ability. These findings contribute to the understanding of benzimidazole-based antioxidants and highlight the need for further investigations to optimize their bioactivity and minimize toxicity for potential therapeutic applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100875"},"PeriodicalIF":3.8,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CH3NH3Pb1−xCuxI3-based solar cell: Numerical study and optimization with different inorganic hole transport layers","authors":"Nabil Bouri ,&nbsp;Abdelali Talbi ,&nbsp;Mohammed Makha ,&nbsp;Amal Bouich ,&nbsp;Tesfaye Abebe Geleta ,&nbsp;Khalid Nouneh","doi":"10.1016/j.chphi.2025.100873","DOIUrl":"10.1016/j.chphi.2025.100873","url":null,"abstract":"<div><div>Doping the absorber hybrid perovskite open a wide research area to improve stability and decreasing toxicity, this brings the solar cell closer to the market and commercialization. The objective of the present study is to examine and refine a solar cell comprising an active lead halide perovskite layer, in which Pb has been partially substituted with Cu. This substitution has occurred on a scale of 2 %. The first step of this work involved validating our calculations by comparing them with experimental results reported in the literature. This comparison included current density-voltage (J-V) characteristics, external quantum efficiency (EQE), and photovoltaic parameters of cells with the structure FTO/TiO₂/perovskite/Spiro-OMeTAD/Au. The simulations showed high similarity with experimental results when Spiro-OMeTAD is used as HTL, with a power conversion efficiency (PCE) of 11.8 %.Then, the influence of replacing Spiro-OMeTAD with several HTL such as CuSCN, Cu₂O, and CuI, as well as the effect of physical parameters of the absorber layer such as the defect density (N_t), thickness (d), radiative recombination coefficient (B_rad), doping concentration (N_A and N_D), series (R_s), and shunt (R_sh) resistance on the device performance was investigated, in addition to operating temperature effect. According to simulation results, Cu₂O as the HTL provides the best performance. The optimal physical parameters for the absorbent layer were found to be N_t=10¹³ cm⁻³, <em>d</em> = 1 µm, B_rad=10⁻¹⁶ cm³/s, N_A=10²⁰ cm⁻³, N_D=10⁹ cm⁻³, R_s=0 Ω.cm², and R_sh=6000 Ω.cm² resulting in a PCE of 26.92 %.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100873"},"PeriodicalIF":3.8,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143791545","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}