Pub Date : 2025-11-23DOI: 10.1016/j.physe.2025.116420
Peng Ye , Yahong Wang , Luming Zhou, Junying Yu, Lin He, Rongli Gao, Chunlin Fu
The PbS quantum dots/MAPbI3 core-shell nanorod array improves the photovoltaic performance by expanding the solar spectral absorption range and optimizing the carrier transport path, but the serious non-radiative recombination restriction efficiency caused by quantum dot/perovskite interface defects breaks through. Ligand modification is an effective post-processing strategy to passivate quantum dot defects. The MA+ and Pb2+ in the halogen ligand can be used as the intrinsic components of the perovskite and form hydrogen bonds with MAPbI3 in situ, the short-chain characteristics eliminate the insulating barrier of the oleic acid ligand and increase the carrier mobility. In this paper, methylammonium iodide (MAI) and lead iodide (PbI2) were used as passivators for the composite interface of nanorod arrays to explore the effects of different ligands on the composite interface, especially on perovskite. The results show that the MAI ligand system improves the interface defects of the infrared quantum dot/perovskite composite more prominently than the PbI2 system. MA+ promotes the order of perovskite crystal orientation, improves the morphology, reduces the trap state, and improves the final photovoltaic conversion efficiency by 36 %. This work provides a new paradigm for the regulation of interface defects in PbS/MAPbI3 composite solar cells through ligand chemical bond coordination strategy.
{"title":"The regulation of interface defects and photovoltaic performances of PbS/MAPbI3 core-shell nanorod arrays by quantum dot ligand","authors":"Peng Ye , Yahong Wang , Luming Zhou, Junying Yu, Lin He, Rongli Gao, Chunlin Fu","doi":"10.1016/j.physe.2025.116420","DOIUrl":"10.1016/j.physe.2025.116420","url":null,"abstract":"<div><div>The PbS quantum dots/MAPbI<sub>3</sub> core-shell nanorod array improves the photovoltaic performance by expanding the solar spectral absorption range and optimizing the carrier transport path, but the serious non-radiative recombination restriction efficiency caused by quantum dot/perovskite interface defects breaks through. Ligand modification is an effective post-processing strategy to passivate quantum dot defects. The MA<sup>+</sup> and Pb<sup>2+</sup> in the halogen ligand can be used as the intrinsic components of the perovskite and form hydrogen bonds with MAPbI<sub>3</sub> in situ, the short-chain characteristics eliminate the insulating barrier of the oleic acid ligand and increase the carrier mobility. In this paper, methylammonium iodide (MAI) and lead iodide (PbI<sub>2</sub>) were used as passivators for the composite interface of nanorod arrays to explore the effects of different ligands on the composite interface, especially on perovskite. The results show that the MAI ligand system improves the interface defects of the infrared quantum dot/perovskite composite more prominently than the PbI<sub>2</sub> system. MA<sup>+</sup> promotes the order of perovskite crystal orientation, improves the morphology, reduces the trap state, and improves the final photovoltaic conversion efficiency by 36 %. This work provides a new paradigm for the regulation of interface defects in PbS/MAPbI<sub>3</sub> composite solar cells through ligand chemical bond coordination strategy.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116420"},"PeriodicalIF":2.9,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-20DOI: 10.1016/j.physe.2025.116419
Pan Liu , Youren Yu , Zihao Sang , Xingqiang Shi
Low-dimensional materials are promising candidates for next-generation nanoelectronics and flexible devices due to their extraordinary physical properties. One-dimensional (1D) material, in particular, exhibit quantum confinement effects and high surface-to-volume ratios that enable novel functionalities. Here, by using density functional theory (DFT) calculations, the structural, electronic and mechanical properties of 1D Te2Br atomic chain were comprehensively investigated. Our results show that the 1D chain is dynamically and thermally stable, possesses a direct bandgap of 1.83 eV, and exhibits highly asymmetric charge transport with electron mobility significantly exceeding hole mobility. Furthermore, 1D Te2Br possesses superior mechanical flexibility and ductility, making it a compelling candidate for flexible nanoelectronics. This study underscores the potential of 1D Te2Br as a versatile material for advanced nanodevices.
{"title":"Stable 1D Te2Br with direct bandgap: Structural, Electronic and Mechanical Properties","authors":"Pan Liu , Youren Yu , Zihao Sang , Xingqiang Shi","doi":"10.1016/j.physe.2025.116419","DOIUrl":"10.1016/j.physe.2025.116419","url":null,"abstract":"<div><div>Low-dimensional materials are promising candidates for next-generation nanoelectronics and flexible devices due to their extraordinary physical properties. One-dimensional (1D) material, in particular, exhibit quantum confinement effects and high surface-to-volume ratios that enable novel functionalities. Here, by using density functional theory (DFT) calculations, the structural, electronic and mechanical properties of 1D Te<sub>2</sub>Br atomic chain were comprehensively investigated. Our results show that the 1D chain is dynamically and thermally stable, possesses a direct bandgap of 1.83 eV, and exhibits highly asymmetric charge transport with electron mobility significantly exceeding hole mobility. Furthermore, 1D Te<sub>2</sub>Br possesses superior mechanical flexibility and ductility, making it a compelling candidate for flexible nanoelectronics. This study underscores the potential of 1D Te<sub>2</sub>Br as a versatile material for advanced nanodevices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116419"},"PeriodicalIF":2.9,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we synthesized CoSn(OH)6, ZnO, and ZnO@CoSn(OH)6 composites for gas sensing applications using a straightforward hydrothermal method. Notably, the 5-ZnO@CoSn(OH)6 sensor exhibited superior gas sensing performance for triethylamine compared to CoSn(OH)6 and ZnO alone. The 5-ZnO@CoSn(OH)6 sensor demonstrated a high gas response of 114.615 to 30 ppm triethylamine at 190 °C. Additionally, it achieved the lowest limit of detection (LOD) at 0.0294 ppm, along with excellent stability and reproducibility. The outstanding gas sensing properties of the 5-ZnO@CoSn(OH)6 sensor can be attributed to its large BET surface area, enhanced electron-hole separation efficiency, sufficient carrier content, and the formation of p-n heterojunctions. Thus, coupling ZnO with CoSn(OH)6 to form the ZnO@CoSn(OH)6 composite is an effective strategy to enhance the gas sensing performance of CoSn(OH)6 sensors for triethylamine detection.
{"title":"Enhanced triethylamine gas sensing performance based on p-CoSn(OH)6/n-ZnO heterojunction composites","authors":"Weiwei Guo , Yatao Shang , Xinran Li , Hejing Zhang","doi":"10.1016/j.physe.2025.116418","DOIUrl":"10.1016/j.physe.2025.116418","url":null,"abstract":"<div><div>In this study, we synthesized CoSn(OH)<sub>6</sub>, ZnO, and ZnO@CoSn(OH)<sub>6</sub> composites for gas sensing applications using a straightforward hydrothermal method. Notably, the 5-ZnO@CoSn(OH)<sub>6</sub> sensor exhibited superior gas sensing performance for triethylamine compared to CoSn(OH)<sub>6</sub> and ZnO alone. The 5-ZnO@CoSn(OH)<sub>6</sub> sensor demonstrated a high gas response of 114.615 to 30 ppm triethylamine at 190 °C. Additionally, it achieved the lowest limit of detection (LOD) at 0.0294 ppm, along with excellent stability and reproducibility. The outstanding gas sensing properties of the 5-ZnO@CoSn(OH)<sub>6</sub> sensor can be attributed to its large BET surface area, enhanced electron-hole separation efficiency, sufficient carrier content, and the formation of p-n heterojunctions. Thus, coupling ZnO with CoSn(OH)<sub>6</sub> to form the ZnO@CoSn(OH)<sub>6</sub> composite is an effective strategy to enhance the gas sensing performance of CoSn(OH)<sub>6</sub> sensors for triethylamine detection.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116418"},"PeriodicalIF":2.9,"publicationDate":"2025-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-13DOI: 10.1016/j.physe.2025.116410
Hailu Xu, Lijun Wu, Linhan He, Ya Liu, Shuting Zhang
As a new type of one-dimensional nanomaterial, silicon carbide nanoribbons (SiCNRs) have shown considerable application potential in the fields of electronics and optoelectronics. In particular, outstanding progress has been made in the development of power devices and photodiodes. In this paper, the SCC-DFTB method is used to study the effect of edge hydrogenation on the geometric structure and electronic properties of serrated single-layer silicon carbide nanoribbons with or without surface warping and different period widths. The results show that hydrogenation changes the degree of warpage of ZSiCNRs, and the bond length and bond angle also change, resulting in local reconstruction and enhanced interaction between atomic layers. Hydrogenation eliminates the dangling bonds on the surface of the nanoribbons, enhances the stability of the structure, and better opens the band gap, with a maximum value of 2.024 eV. Due to the difference in electronegativity between the carbon atom and the silicon atom, the charge redistribution is driven, and the charge is always transferred from the silicon atom to the carbon atom. The edge hydrogenation reduces the edge state by saturating dangling bonds, optimizes the charge transfer of the edge atom, and makes the charge distribution more uniform.
{"title":"Electronic control of silicon carbide nanoribbons: coupling effect of warping configuration difference and edge hydrogenation","authors":"Hailu Xu, Lijun Wu, Linhan He, Ya Liu, Shuting Zhang","doi":"10.1016/j.physe.2025.116410","DOIUrl":"10.1016/j.physe.2025.116410","url":null,"abstract":"<div><div>As a new type of one-dimensional nanomaterial, silicon carbide nanoribbons (SiCNRs) have shown considerable application potential in the fields of electronics and optoelectronics. In particular, outstanding progress has been made in the development of power devices and photodiodes. In this paper, the SCC-DFTB method is used to study the effect of edge hydrogenation on the geometric structure and electronic properties of serrated single-layer silicon carbide nanoribbons with or without surface warping and different period widths. The results show that hydrogenation changes the degree of warpage of ZSiCNRs, and the bond length and bond angle also change, resulting in local reconstruction and enhanced interaction between atomic layers. Hydrogenation eliminates the dangling bonds on the surface of the nanoribbons, enhances the stability of the structure, and better opens the band gap, with a maximum value of 2.024 eV. Due to the difference in electronegativity between the carbon atom and the silicon atom, the charge redistribution is driven, and the charge is always transferred from the silicon atom to the carbon atom. The edge hydrogenation reduces the edge state by saturating dangling bonds, optimizes the charge transfer of the edge atom, and makes the charge distribution more uniform.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116410"},"PeriodicalIF":2.9,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-13DOI: 10.1016/j.physe.2025.116417
Xiang Huang , Weiye Hou , Jie Zhang , Jiaye Gu , Qin Jin , Hongbo Wu , Zhe Zhang
Goldene, the first experimentally realized free-standing two-dimensional monolayer of elemental gold, exhibits unique dimension-driven effects and outstanding physicochemical properties. However, its environmental stability remains a challenge, and the synergistic effects of defects and mechanical strain on its surface electronics and oxidation behavior have yet to be fully understood. In this work, by jointly considering surface defects and strain effects, we systematically investigated the adsorption and dissociation behavior of oxygen molecules on goldene surfaces using first-principles calculations with advanced machine learning molecular dynamics (MLMD) simulations. On defective goldene, O2 adsorption is strengthened and the dissociation barrier is reduced from 1.81 eV to 0.57 eV. Under tensile strain, adsorption increases nearly linearly, with a further decrease in the barrier that weakens oxidation resistance. Electronic structure analysis reveals that the tensile strain shifts the Au d-band center upward, thereby enhancing the hybridization between O 2p and Au 5d orbitals, which fundamentally promotes O2 activation. In particular, at larger tensile strains (∼5 %), the barrier disappearance enables spontaneous O2 activation on defective goldene surface through synergistic strain-vacancy effects. Our detailed MLMD simulations further validate these findings, demonstrating the O2 dissociation pathway evolution and reaction dynamics in the strained defective system. This work elucidates how vacancy defects and strain synergistically regulate goldene's surface chemistry, advancing microscopic understanding of the physical picture of surface reactivity control in 2D metallic materials and offer valuable guidance for designing stable and highly active 2D metal-based catalysts.
{"title":"Defect-strain synergy tunes Au d-band center and triggers spontaneous O2 activation on goldene","authors":"Xiang Huang , Weiye Hou , Jie Zhang , Jiaye Gu , Qin Jin , Hongbo Wu , Zhe Zhang","doi":"10.1016/j.physe.2025.116417","DOIUrl":"10.1016/j.physe.2025.116417","url":null,"abstract":"<div><div>Goldene, the first experimentally realized free-standing two-dimensional monolayer of elemental gold, exhibits unique dimension-driven effects and outstanding physicochemical properties. However, its environmental stability remains a challenge, and the synergistic effects of defects and mechanical strain on its surface electronics and oxidation behavior have yet to be fully understood. In this work, by jointly considering surface defects and strain effects, we systematically investigated the adsorption and dissociation behavior of oxygen molecules on goldene surfaces using first-principles calculations with advanced machine learning molecular dynamics (MLMD) simulations. On defective goldene, O<sub>2</sub> adsorption is strengthened and the dissociation barrier is reduced from 1.81 eV to 0.57 eV. Under tensile strain, adsorption increases nearly linearly, with a further decrease in the barrier that weakens oxidation resistance. Electronic structure analysis reveals that the tensile strain shifts the Au d-band center upward, thereby enhancing the hybridization between O 2p and Au 5d orbitals, which fundamentally promotes O<sub>2</sub> activation. In particular, at larger tensile strains (∼5 %), the barrier disappearance enables spontaneous O<sub>2</sub> activation on defective goldene surface through synergistic strain-vacancy effects. Our detailed MLMD simulations further validate these findings, demonstrating the O<sub>2</sub> dissociation pathway evolution and reaction dynamics in the strained defective system. This work elucidates how vacancy defects and strain synergistically regulate goldene's surface chemistry, advancing microscopic understanding of the physical picture of surface reactivity control in 2D metallic materials and offer valuable guidance for designing stable and highly active 2D metal-based catalysts.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116417"},"PeriodicalIF":2.9,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-08DOI: 10.1016/j.physe.2025.116416
Carlos Magno O. Pereira, Frankbelson dos S. Azevedo, Edilberto O. Silva
We investigate the influence of rotation on the Fermi energy, magnetization, and persistent current in two-dimensional quantum rings. Using the Tan-Inkson confinement potential and incorporating rotational effects through a non-inertial coupling, we derive analytical expressions for the energy levels and examine the modifications induced by rotation. We then numerically explore how variations in angular velocity affect the Fermi energy, magnetization, and persistent current. Our results show that rotation has a significant impact on these physical properties, underscoring the importance of considering rotational effects in quantum ring systems. This suggests that rotation could serve as a control parameter in the development of new mesoscopic devices, without the need for additional fields or geometric modifications.
{"title":"Exact treatment of rotation-induced modifications in two-dimensional quantum rings","authors":"Carlos Magno O. Pereira, Frankbelson dos S. Azevedo, Edilberto O. Silva","doi":"10.1016/j.physe.2025.116416","DOIUrl":"10.1016/j.physe.2025.116416","url":null,"abstract":"<div><div>We investigate the influence of rotation on the Fermi energy, magnetization, and persistent current in two-dimensional quantum rings. Using the Tan-Inkson confinement potential and incorporating rotational effects through a non-inertial coupling, we derive analytical expressions for the energy levels and examine the modifications induced by rotation. We then numerically explore how variations in angular velocity affect the Fermi energy, magnetization, and persistent current. Our results show that rotation has a significant impact on these physical properties, underscoring the importance of considering rotational effects in quantum ring systems. This suggests that rotation could serve as a control parameter in the development of new mesoscopic devices, without the need for additional fields or geometric modifications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116416"},"PeriodicalIF":2.9,"publicationDate":"2025-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145518054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-07DOI: 10.1016/j.physe.2025.116415
Parimal M. Tandel, Debesh R. Roy
A comprehensive density functional theory (DFT) study was performed on the cadmium chalcogenide cluster series (Cd3X3)n (X = O, S, Se, Te; n = 1–4) to elucidate the influence of chalcogen identity and cluster size on structural, electronic, and optical properties. Among all investigated species, the (Cd3O3)4 cluster emerged as a highly stable “magic cluster”, exhibiting the highest binding energy (88.71 eV), maximum energy gain (7.72 eV), and a wide HOMO-LUMO gap (3.10 eV). Time-dependent DFT calculations revealed two strong absorption bands at 302.3 nm and 420.3 nm, indicating its potential for optoelectronic applications. Vibrational analysis confirmed mechanical and thermal stability through IR-active modes with threefold degeneracy. These results identify (Cd3O3)4 as a robust semiconducting unit and a promising building block for nanoscale semiconducting materials.
采用密度泛函理论（DFT）对镉簇系列（Cd3X3）n （X = O， S, Se, Te; n = 1-4）进行了全面的研究，以阐明含硫元素和簇大小对其结构、电子和光学性质的影响。在所有被研究的物种中，（Cd3O3）4团簇表现出最高的结合能（88.71 eV）、最大的能量增益（7.72 eV）和较大的HOMO-LUMO间隙（3.10 eV），是一个高度稳定的“神奇团簇”。时间相关的DFT计算显示在302.3 nm和420.3 nm处有两个强吸收带，表明其具有光电应用潜力。振动分析通过三次简并的红外主动模式证实了机械和热稳定性。这些结果表明（Cd3O3）4是一种强大的半导体单元，也是纳米级半导体材料的有前途的构建块。
{"title":"First-principles study of size- and composition-dependent structure, electronic and optical properties of cadmium chalcogenide clusters (Cd3X3)n (X = O, S, Se, Te; n = 1–4)","authors":"Parimal M. Tandel, Debesh R. Roy","doi":"10.1016/j.physe.2025.116415","DOIUrl":"10.1016/j.physe.2025.116415","url":null,"abstract":"<div><div>A comprehensive density functional theory (DFT) study was performed on the cadmium chalcogenide cluster series (Cd<sub>3</sub>X<sub>3</sub>)<sub>n</sub> (X = O, S, Se, Te; n = 1–4) to elucidate the influence of chalcogen identity and cluster size on structural, electronic, and optical properties. Among all investigated species, the (Cd<sub>3</sub>O<sub>3</sub>)<sub>4</sub> cluster emerged as a highly stable “magic cluster”, exhibiting the highest binding energy (88.71 eV), maximum energy gain (7.72 eV), and a wide HOMO-LUMO gap (3.10 eV). Time-dependent DFT calculations revealed two strong absorption bands at 302.3 nm and 420.3 nm, indicating its potential for optoelectronic applications. Vibrational analysis confirmed mechanical and thermal stability through IR-active modes with threefold degeneracy. These results identify (Cd<sub>3</sub>O<sub>3</sub>)<sub>4</sub> as a robust semiconducting unit and a promising building block for nanoscale semiconducting materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116415"},"PeriodicalIF":2.9,"publicationDate":"2025-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-30DOI: 10.1016/j.physe.2025.116402
Abdiel de Jesús Espinosa-Champo , Gerardo G. Naumis
In this work, we investigate the tunable plasmonic modes and optical conductivity of holey graphene (HG) by varying the radius and periodicity of its perforations. We establish that the breaking of graphene’s bipartite sublattice symmetry is the key physical mechanism, which simultaneously induces electronic flat bands and a strong optical anisotropy. The former gives rise to nearly flat plasmonic bands, while the latter enables the propagation of hyperbolic plasmons. These findings position holey graphene as a promising platform for nanophotonics, offering directional control of light at the nanoscale without the need for complex heterostructures.
{"title":"Hyperbolic plasmon dispersion and optical conductivity of holey graphene: Signatures of flat-bands","authors":"Abdiel de Jesús Espinosa-Champo , Gerardo G. Naumis","doi":"10.1016/j.physe.2025.116402","DOIUrl":"10.1016/j.physe.2025.116402","url":null,"abstract":"<div><div>In this work, we investigate the tunable plasmonic modes and optical conductivity of holey graphene (HG) by varying the radius and periodicity of its perforations. We establish that the breaking of graphene’s bipartite sublattice symmetry is the key physical mechanism, which simultaneously induces electronic flat bands and a strong optical anisotropy. The former gives rise to nearly flat plasmonic bands, while the latter enables the propagation of hyperbolic plasmons. These findings position holey graphene as a promising platform for nanophotonics, offering directional control of light at the nanoscale without the need for complex heterostructures.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116402"},"PeriodicalIF":2.9,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-28DOI: 10.1016/j.physe.2025.116401
Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri
The integration of nanotechnology into biomedical applications offers significant promise; however, its advancement is often constrained by an incomplete understanding of how nanoparticles (NPs) interact with biological environments. In this study, gold (Au) and copper (Cu) nanoparticles were synthesized via a clean, scalable, and surfactant-free technique—Pulsed Laser Ablation in Liquid (PLAL)—using distilled water as the ablation medium. This approach eliminates the need for chemical precursors or stabilizers, ensuring high-purity colloidal suspensions. The Au nanoparticles exhibited a uniform spherical morphology, a narrow size distribution (10–50 nm), and excellent colloidal stability, consistent with strong surface plasmon resonance (SPR) and metallic phase purity. In contrast, Cu nanoparticles displayed ultrasmall sizes (1–3 nm) within the quantum dot (QD) regime, along with partial surface oxidation, as confirmed by XPS and O 1s core-level analysis. The presence of both metallic and oxidized species was identified for both Au and Cu systems, with Cu exhibiting a higher degree of surface oxidation, in line with oxygen quantification from XPS data. These findings provide important insights into the structure–property relationships of PLAL-derived nanoparticles and highlight their tunable features, which are critical for designing biocompatible and functionally versatile nanomaterials for drug delivery, photothermal therapy, and other biomedical applications. To evaluate their biomedical potential, in vitro cytotoxicity assays were performed on SH-SY5Y (neuroblastoma) and C2C12 (myoblasts) cell lines. The results demonstrated that Cu-QDs induced a significantly higher cytotoxic response compared to Au-NPs, with pronounced apoptotic features at lower concentrations. These findings are consistent with the known pro-oxidant activity of copper and suggest that Cu-QDs may serve as effective candidates for cancer therapy. Conversely, Au-NPs showed minimal cytotoxicity under similar conditions, supporting their continued exploration in drug delivery and imaging applications. The study highlights PLAL as a promising route for producing biocompatible and functionally tunable nanoparticles for biomedical use.
{"title":"Tailoring biocompatibility and cytotoxicity of PLAL-derived gold and copper nanoparticles","authors":"Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri","doi":"10.1016/j.physe.2025.116401","DOIUrl":"10.1016/j.physe.2025.116401","url":null,"abstract":"<div><div>The integration of nanotechnology into biomedical applications offers significant promise; however, its advancement is often constrained by an incomplete understanding of how nanoparticles (NPs) interact with biological environments. In this study, gold (Au) and copper (Cu) nanoparticles were synthesized via a clean, scalable, and surfactant-free technique—Pulsed Laser Ablation in Liquid (PLAL)—using distilled water as the ablation medium. This approach eliminates the need for chemical precursors or stabilizers, ensuring high-purity colloidal suspensions. The Au nanoparticles exhibited a uniform spherical morphology, a narrow size distribution (10–50 nm), and excellent colloidal stability, consistent with strong surface plasmon resonance (SPR) and metallic phase purity. In contrast, Cu nanoparticles displayed ultrasmall sizes (1–3 nm) within the quantum dot (QD) regime, along with partial surface oxidation, as confirmed by XPS and O 1s core-level analysis. The presence of both metallic and oxidized species was identified for both Au and Cu systems, with Cu exhibiting a higher degree of surface oxidation, in line with oxygen quantification from XPS data. These findings provide important insights into the structure–property relationships of PLAL-derived nanoparticles and highlight their tunable features, which are critical for designing biocompatible and functionally versatile nanomaterials for drug delivery, photothermal therapy, and other biomedical applications. To evaluate their biomedical potential, in vitro cytotoxicity assays were performed on SH-SY5Y (neuroblastoma) and C2C12 (myoblasts) cell lines. The results demonstrated that Cu-QDs induced a significantly higher cytotoxic response compared to Au-NPs, with pronounced apoptotic features at lower concentrations. These findings are consistent with the known pro-oxidant activity of copper and suggest that Cu-QDs may serve as effective candidates for cancer therapy. Conversely, Au-NPs showed minimal cytotoxicity under similar conditions, supporting their continued exploration in drug delivery and imaging applications. The study highlights PLAL as a promising route for producing biocompatible and functionally tunable nanoparticles for biomedical use.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116401"},"PeriodicalIF":2.9,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145468744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-27DOI: 10.1016/j.physe.2025.116400
Xinrui Li , Yinchang Zhao , Pengfei Sui , Jun Ni , Zhenhong Dai
This paper investigates the lattice thermal conductivity of three novel materials, KAgO, RbAgO and CsAgO, and systematically analyzes the respective and synergistic effects of the self-consistent phonon (SCP) method, the four-phonon scattering mechanism (4ph), and their coupling on . The results show that the of CsAgO in the axis direction at 300 K is as low as 0.967 W/mK, significantly lower than that of most traditional thermoelectric materials. The along the axis deviates from the Slack empirical model, attributed to the larger radius and stronger ionic nature of Cs atoms, which enhance interlayer polarization and thereby improve phonon propagation in this direction. In addition, all three materials exhibit rattling-like behavior along the and axes, while CsAgO uniquely displays an abnormal mean square displacement (MSD) distribution along the axis, primarily due to its layered crystal structure and distinct local bonding environment.
{"title":"Anomalous and ultralow axial thermal conductivity in layered XAgO2 (X = K, Rb, Cs) driven by bonding anisotropy and rattling-like vibrations","authors":"Xinrui Li , Yinchang Zhao , Pengfei Sui , Jun Ni , Zhenhong Dai","doi":"10.1016/j.physe.2025.116400","DOIUrl":"10.1016/j.physe.2025.116400","url":null,"abstract":"<div><div>This paper investigates the lattice thermal conductivity <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>L</mi></mrow></msub></math></span> of three novel materials, KAgO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, RbAgO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and CsAgO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and systematically analyzes the respective and synergistic effects of the self-consistent phonon (SCP) method, the four-phonon scattering mechanism (4ph), and their coupling on <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>L</mi></mrow></msub></math></span>. The results show that the <span><math><msubsup><mrow><mi>κ</mi></mrow><mrow><mn>3</mn><mo>,</mo><mn>4</mn><mspace></mspace><mi>ph</mi></mrow><mrow><mi>SCP</mi></mrow></msubsup></math></span> of CsAgO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> in the <span><math><mi>a</mi></math></span> axis direction at 300 K is as low as 0.967 W/mK, significantly lower than that of most traditional thermoelectric materials. The <span><math><msubsup><mrow><mi>κ</mi></mrow><mrow><mn>3</mn><mo>,</mo><mn>4</mn><mspace></mspace><mi>ph</mi></mrow><mrow><mi>SCP</mi></mrow></msubsup></math></span> along the <span><math><mi>c</mi></math></span> axis deviates from the Slack empirical model, attributed to the larger radius and stronger ionic nature of Cs atoms, which enhance interlayer polarization and thereby improve phonon propagation in this direction. In addition, all three materials exhibit rattling-like behavior along the <span><math><mi>b</mi></math></span> and <span><math><mi>c</mi></math></span> axes, while CsAgO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> uniquely displays an abnormal mean square displacement (MSD) distribution along the <span><math><mi>a</mi></math></span> axis, primarily due to its layered crystal structure and distinct local bonding environment.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116400"},"PeriodicalIF":2.9,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145416879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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