Sameer Pandey, Naman Shukla, Vishal Kumar Sharma, Shruti Tiwari
{"title":"Machine learning-assisted first-principles investigation of structural, electronic, and photovoltaic properties of perovskite materials","authors":"Sameer Pandey, Naman Shukla, Vishal Kumar Sharma, Shruti Tiwari","doi":"10.1007/s13204-026-03184-4","DOIUrl":"10.1007/s13204-026-03184-4","url":null,"abstract":"<div><p>Perovskite types of photovoltaic sources have become the primary candidates for next-generation photovoltaic sources thanks to their high-quality optoelectronic characteristics and their fast-enhancing power-conversion parameters. Nonetheless, the computational space of perovskites is quite large and first-principles is expensive, and this makes systematic optimization of materials a challenging problem. This paper presents a unified multiscale system that entails the implementation of density functional theory (DFT), machine learning (ML), and device-level simulation to hasten the search and development of high-performance perovskite solar cell materials. Physically significant descriptors are generated through DFT calculations such as structural parameters, electronic bandgaps, formation energies, and properties of defect-related characteristics. The descriptors are utilized to train the supervised ML models that can predict the important material and photovoltaic performance indicators with high accuracy at a rapid rate. Predictions of the ML are then combined with practicing simulations of the device to assess open-circuit voltage, short-circuit current density, fill factor, and power conversion efficiency. The findings show that there are good correlations among defect tolerance, bandgap optimization, and photovoltaic performance with defect suppression being a leading channel of increasing the efficiency. The current DFT-ML scheme consumes much less computational power; however, still has physical interpretability, and can offer efficient and predictive solution to perovskite material screening as well as solar cell design scaling.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148750532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Emad M. Ahmed, Ali A. Alkathiri, Mashael Al-Thagfi
{"title":"Silver species and Ag⁺ ion coordination in chitosan biopolymer films: structural, optical, dielectric, thermal, and mechanical modulation via AgNO₃ doping","authors":"Emad M. Ahmed, Ali A. Alkathiri, Mashael Al-Thagfi","doi":"10.1007/s13204-026-03174-6","DOIUrl":"10.1007/s13204-026-03174-6","url":null,"abstract":"<div><p>Chitosan-based nanocomposite films containing 0–12 wt% AgNO₃ were produced through solution casting to explore how Ag⁺ coordination and the in situ formation of silver-related species shape their structural, mechanical, optical, thermal, and dielectric behavior. FTIR results revealed strong interactions between Ag⁺ ions and the –NH₂/–OH groups of chitosan, which gradually weakened the native hydrogen-bonding network and reduced crystallinity. This trend was supported by XRD patterns showing diminished structural order and the appearance of weak reflections linked to metallic silver species at higher AgNO₃ levels. Mechanically, the films displayed a non-linear response, reaching their best performance at 6 wt% AgNO₃ (UTS ≈ 55 MPa; elongation ≈ 11%), likely due to Ag⁺-induced physical crosslinking that enhances stress transfer. Optical measurements showed a clear surface plasmon resonance band at 370–374 nm and a steady decrease in band gap from 5.38 to 4.85 eV, reflecting the development of localized electronic states and stronger charge-transfer interactions. Dielectric analysis further revealed a shift from dipolar relaxation at low AgNO₃ content to interfacial polarization and hopping-assisted charge transport as silver concentration increased.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Retraction Note: Numerical simulation of nanofluid transportation due to MHD within a porous space","authors":"Jing Chen, Wen Chen, Mahmoud M. Selim","doi":"10.1007/s13204-026-03181-7","DOIUrl":"10.1007/s13204-026-03181-7","url":null,"abstract":"","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The effect of laser pulses on the synthesis of silver nano particles prepared by PLA technique and its biological application","authors":"Hanaa Mohammed Yaseen","doi":"10.1007/s13204-026-03177-3","DOIUrl":"10.1007/s13204-026-03177-3","url":null,"abstract":"<div><p>Multi-spherical shaped of silver nanoparticles AgNPs were successfully synthesized using laser ablation method with three different laser energy (150 mJ, 300 mJ and 450 mJ). The XRD diffraction analysis are confirm of prepared of Ag and AgO particles with a face-centered cubic structure, the Average crystalline size are equal to 12.946 nm, 11.338 nm and 10.060 nm for AgNPs samples exposed with laser energy 150 mJ, 300 mJ and 450 mJ respectively. The EDX analysis are demonstrating to the crystalline Silver and Silver oxides nano particle. The SEM analysis showed that silver nanoparticle exhibits various clusters of spherical nanoparticles shapes with different nano-diameter .The Pseudomonos auruginosa and Klebsiella pneumoniae are used to investigated the AgNPs antibacterial activity. The results show that zone of inhibition (ZOI) diameter to both bacteria’s are varying when the bacteria’s are exposed with sample AgNPs prepared by laser energy 150 mJ, 300 mJ and 450 mJ. The varying range are between (18 to 15 nm) and between (23 to 15 nm) for Pseudomonos auruginosa, and Klebsiella pneumoniae bacteria respectively.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Narjis Safaa Mula, Amera M. Alrubeii, Nisreen Kh. Abdalameer
{"title":"Cold plasma-assisted nano-structuring of basil aqueous extract: physicochemical characterization and enhanced antibacterial activity for meat preservation","authors":"Narjis Safaa Mula, Amera M. Alrubeii, Nisreen Kh. Abdalameer","doi":"10.1007/s13204-026-03180-8","DOIUrl":"10.1007/s13204-026-03180-8","url":null,"abstract":"<div><p>Cold plasma-assisted nano-structuring was employed as a green and efficient approach to enhance the physicochemical and antibacterial properties of aqueous basil extract. A non-thermal micro-jet plasma system was used to convert conventional basil extract into a stable nano-aqueous extract under atmospheric conditions. Structural characterization revealed significant plasma-induced modifications, including changes in functional groups, increased oxygen-containing species, and improved surface activation. Morphological analyses confirmed successful nano-transformation through particle size reduction, improved particle dispersion, and decreased aggregation. AFM measurements showed a reduction in the average particle size from 123.7 nm to 70.7 nm after plasma treatment. The nano-aqueous basil extract also exhibited enhanced surface roughness and particle density compared with the conventional extract. These physicochemical modifications resulted in improved antibacterial activity against both Escherichia coli and Staphylococcus aureus, with inhibition zones increasing from 16 to 21 mm and from 17 to 22 mm, respectively. The enhanced antibacterial performance is attributed to the combined effects of nanoscale particle size, increased surface activity, and plasma-induced surface functionalization. Overall, cold plasma-assisted nano-structuring represents a promising strategy for improving the functionality of natural plant extracts and their potential application in meat preservation.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148465617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Irshad Ahamed, M. Suganthi Priya, Saahira Banu Ahamed, C. Mathuvanesan
{"title":"Hybrid CuSbSe₂ microrod and 2D material heterojunction for high-performance broadband photodetection","authors":"M. Irshad Ahamed, M. Suganthi Priya, Saahira Banu Ahamed, C. Mathuvanesan","doi":"10.1007/s13204-026-03179-1","DOIUrl":"10.1007/s13204-026-03179-1","url":null,"abstract":"<div><p>In this paper, a CuSbSe₂/MoS₂ hybrid heterojunction broadband photodetector is fabricated and its optoelectronic performance is evaluated. The device is fabricated by incorporating solution-processed CuSbSe₂ microrods with several-layer MoS₂ film that are assembled into a Type-II p–n heterojunction structure to facilitate the efficient photon absorption, charge separation and fast charge transport. The hybrid photodetector showed a high peak responsivity of 1.08 ± 0.09 AW⁻¹ and an external quantum efficiency of 86 ± 7% when illuminated by 450 nm light. To our knowledge, this is one of the highest responsivity values recorded for CuSbSe₂ based photodetectors, and is about 10 times greater than that of previously reported CuSbSe₂ single-crystal devices when tested using the same optoelectronic conditions. The response curve was found to be broadband (300–1300 nm) with measurable response even close to the cutoff wavelength (1280 ± 20 nm). The temporal rise and decay times were measured to be 0.48 ± 0.05 and 0.52 ± 0.06 ms, respectively, which were considered as the fast temporal response of the device. Furthermore, the dark current is less than 5 nA, and the noise equivalent power is about <span>(:1times:{10}^{-13}text{hspace{0.17em}W}/sqrt{text{Hz}})</span>, indicating the photodetector has a high sensitivity and low-power operation. The enhanced properties are believed to be due to the CuSbSe₂/MoS₂ interface band alignment and the built-in electric field which prevents recombination and increases carrier extraction. The results show the feasibility of CuSbSe₂/MoS₂ hybrid structures for low-power and high sensitivity broadband photodetectors applications.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148465626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Dimensionality-dependent band gap, refractive index, and reflectivity of InSb and PdSe₂ nanostructures","authors":"Rasha Mushtaq Hashim, Saeed Naif Turki Al-Rashid","doi":"10.1007/s13204-026-03178-2","DOIUrl":"10.1007/s13204-026-03178-2","url":null,"abstract":"<div><p>This study investigates the size- and dimensionality-dependent optical properties of PdSe₂ and InSb nanostructures using a cohesive-energy-based model combined with band-gap, refractive-index, and reflectivity relations. Three structural regimes were considered: 0D quantum dots, 1D nanowires/nanotubes, and 2D layered nanosheets. The results show that the band gap decreases with increasing particle size, nanowire diameter, or layer number, reflecting the weakening of quantum confinement and the transition toward bulk-like behavior. In contrast, the refractive index and reflectivity increase with structural size because of the inverse relationship between band gap and optical polarizability. PdSe₂ generally exhibits larger band-gap values, whereas InSb shows relatively higher refractive-index and reflectivity values in larger structures due to its narrow bulk band gap. The model predictions show reasonable agreement with available experimental and theoretical data, particularly for band-gap trends, while deviations in refractive index and reflectivity are attributed to the empirical nature of the Moss and Fresnel relations and the absence of wavelength-dependent, anisotropic, and surface-related effects. The results demonstrate that the cohesive-energy approach can provide a useful comparative framework for describing dimensionality-dependent optical trends in semiconductor nanostructures.</p></div>","PeriodicalId":471,"journal":{"name":"Applied Nanoscience","volume":"16 4","pages":""},"PeriodicalIF":3.674,"publicationDate":"2026-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148465408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}