Physica B-condensed Matter最新文献

{"title":"Adsorption of CO, NO, and SO2 on hexagonal BaO monolayer: Insights from DFT supported by machine learning","authors":"Hoang Van Ngoc ,&nbsp;Mai Thi Hao","doi":"10.1016/j.physb.2025.417856","DOIUrl":"10.1016/j.physb.2025.417856","url":null,"abstract":"<div><div>Two-dimensional metal oxides are promising for gas sensing and optoelectronic applications, yet the adsorption behavior of BaO monolayers remains unexplored. This work investigates the structural, thermomechanical, and optical responses of a hexagonal BaO monolayer upon exposure to CO, NO, and SO₂ gases. Density functional theory (DFT) is used to analyze adsorption mechanisms, charge transfer, and electronic/optical modifications, while a crystal graph convolutional neural network (CGCNN) complements the study by predicting thermomechanical properties of DFT-optimized structures. All gases are found to physisorb with moderate binding energies and localized charge redistribution. Adsorption enhances the bulk modulus and Debye temperature, particularly for SO₂, suggesting improved stiffness and vibrational stability. Significant changes in dielectric function, optical absorption, and joint density of states are also observed, including new features across UV–visible and infrared regions and the loss of in-plane isotropy. These results establish BaO monolayers as potential platforms for broadband sensing and optoelectronics.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417856"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159486","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}

{"title":"Low-temperature CO2 sensing performance of Pt-decorated ZnO and NiO thin films: synthesis and characterization","authors":"D.A. Vázquez-Vargas,&nbsp;P. Pizá-Ruiz,&nbsp;O. Solís-Canto,&nbsp;R.J. Sáenz-Hernández,&nbsp;P. Amézaga-Madrid","doi":"10.1016/j.physb.2025.417860","DOIUrl":"10.1016/j.physb.2025.417860","url":null,"abstract":"<div><div>This work presents the synthesis of ZnO single-layer films and ZnO/NiO multilayer heterostructures decorated with Pt nanoparticles using aerosol-assisted chemical vapor deposition (AACVD). The method provided a scalable, efficient, and versatile route to fabricate crystalline coatings with tunable composition, controlled morphology, and optical properties at moderate processing temperatures. Structural and morphological analyses confirmed high crystallinity and defect control, directly influencing gas adsorption and sensing behavior. Gas sensing experiments using 10,000 ppm CO₂ demonstrated notable performance: ZnO films exhibited high sensitivity at 100 °C, while ZnO/NiO/Pt heterostructures achieved optimal operation at 200 °C. Under UV-A illumination, ZnO/Pt films displayed enhanced sensitivity, reaching 9.4 ± 0.6 % at 100 °C, with significantly reduced response (8.1 ± 1.3 min) and recovery times (9.4 ± 1.3 min). These findings reveal the synergistic effects of heterostructuring, Pt nanoparticle functionalization, and photoactivation, positioning AACVD-grown oxide films as a competitive platform for energy-efficient and scalable CO₂ sensing applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417860"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221153","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}

{"title":"High performance near-infrared photodetector based on single-walled carbon nanotubes and graphene","authors":"Danyang Zhang,&nbsp;Zixiang Weng,&nbsp;Jun Chen","doi":"10.1016/j.physb.2025.417861","DOIUrl":"10.1016/j.physb.2025.417861","url":null,"abstract":"<div><div>In recent years, photodetectors have been extensively studied. In this paper, single-walled carbon nanotubes (SWCNTs) were combined with GaAs materials to investigate the performance of SWCNTs/Graphene/GaAs photodetectors. We measured the optical response of the device at 808 nm. The responsivity was up to 185.16 mA·W⁻¹, and the detectivity was 1.42 × 10¹⁰ Jones. Meanwhile, the device possessed a fast response with rise/fall time of 4.6 μs/30.8 μs at 10 kHz. The results provide a new avenue for the application of near-infrared photodetectors with SWCNTs/GaAs hybrid structures.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417861"},"PeriodicalIF":2.8,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221044","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}

{"title":"Structural, morphological, and optical properties of Sr-doped CuO thin films: Experimental and first-principles analysis","authors":"H. Najih ,&nbsp;R. Moustabchir ,&nbsp;L. Boulkaddat ,&nbsp;H. Charifi ,&nbsp;A. Elfanaoui ,&nbsp;A. Ihlal ,&nbsp;A. Soussi ,&nbsp;A. Tihane","doi":"10.1016/j.physb.2025.417851","DOIUrl":"10.1016/j.physb.2025.417851","url":null,"abstract":"<div><div>We investigate the structural, electronic, and optical properties of Sr-doped CuO thin films, using both experimental techniques and density functional theory methods. X-ray diffraction, Raman spectroscopy, and electron microscopy confirmed the presence of a monoclinic CuO phase (<em>C</em>2/<em>c</em>) with high crystallinity, optimal at 4 % Sr doping. However, at doping levels of 6 % or higher, defect formation and reduced crystallinity were observed. Optical analysis indicated a reduction in bandgap and increased structural disorder with higher doping. DFT calculations showed that pure CuO has a direct bandgap of 1.36 eV, increasing to between 1.4 and 1.54 eV with Sr incorporation. The material exhibited anisotropic optical behavior, with strong conductivity, absorption, and reflectivity peaks attributed to band-to-band transitions. The absorption spectra demonstrated excellent visible light performance. Importantly, experimental and theoretical bandgap values showed strong agreement, validating the computational approach. These results highlight the tunable optoelectronic properties of Sr-doped CuO for solar energy and photonic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417851"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159495","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}

{"title":"Synthesis and characterization of ultra-stable Bi-based thin films: Tailoring multifunctionality in Bi2-xCoxO3","authors":"Amira Ben Gouider Trabelsi ,&nbsp;Ahmed Hassan ,&nbsp;Ibrahim M. Sharaf ,&nbsp;Fatemah H. Alkallas ,&nbsp;Abdelaziz Mohamed Aboraia","doi":"10.1016/j.physb.2025.417825","DOIUrl":"10.1016/j.physb.2025.417825","url":null,"abstract":"<div><div>This study presents the synthesis and comprehensive characterization of ultra-stable cobalt-doped bismuth oxide thin films with the nominal composition Bi_2-xCo_xO₃, prepared via spin coating and subsequent thermal treatments. The incorporation of Co into the Bi₂O₃ matrix significantly modified the structural, optical, and dielectric properties of the films. XRD analyses confirmed the construction of a stable tetragonal phase with developed crystallinity and strengthened crystallite size (from 21.05 to 37.37 nm) upon increasing cobalt doping. Structural strain and dislocation density were found to decrease with increasing Co concentration, indicating enhanced structural integrity. UV–Vis spectroscopy revealed a tunable bandgap, decreasing initially from 3.12 eV to 2.97 eV, then rising to 3.58 eV at higher doping levels, highlighting quantum confinement and saturation effects. A marked variation in optical constants, for instance, the extinction coefficient, refractive index, and Urbach energy, suggested improved electronic transitions and reduced material disorder. Dielectric studies further indicated enhanced real and imaginary permittivity, while the loss tangent (tan δ) decreased with doping, signifying reduced energy dissipation. Energy loss functions (VELF and SELF) increased with Co content, suggesting potential utility in applications requiring controlled energy dissipation. These findings establish Bi_1.95Co_0.05O₃ (BOC-0.05) as a highly stable and multifunctional material, ideal for optoelectronic, catalytic, and high-temperature electronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417825"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221152","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}

{"title":"A DFT investigation of the basic properties for Cr2XAl (X=V, Nb, Ta) full Heusler alloys","authors":"Lalro Sanga ,&nbsp;R. Zosiamliana ,&nbsp;Lalhum Hima ,&nbsp;L. Celestine ,&nbsp;N. Laihnuna ,&nbsp;Lalhriat Zuala ,&nbsp;Shivraj Gurung ,&nbsp;Z. Pachuau","doi":"10.1016/j.physb.2025.417847","DOIUrl":"10.1016/j.physb.2025.417847","url":null,"abstract":"<div><div>The generalized gradient approximation (GGA) is utilized to investigate the structural, mechanical, electronic, magnetic and thermodynamical properties of Cr₂XAl (X = V, Nb, Ta) full Heusler alloy. The L2₁ phase is more energetically favourable for each compound than their XA phase counterpart. To ensure structural stability, the phonon dispersion curves were computed using a first-principles linear response technique with the GGA approximation. The computed electronic and magnetic properties based on the GGA and GGA + U formalism revealed a metallic behaviour in both spin states, exhibiting high total magnetic moments and high Curie temperature for each material. The computed total magnetic moments are closer to the theoretical estimation from Slater Pauling (SP) rule (i.e., 4μ_B), when employing GGA + U assumption. From the elastic properties calculation, only Cr₂VAl was shown to be mechanically unstable, while Cr₂NbAl and Cr₂TaAl could achieve mechanical stability by satisfying the Born criteria. Further, the quasi-harmonic Debye approximation is used to describe a variety of thermodynamic features such as Debye temperature (<em>ϴ</em>_<em>D</em>), internal energy (<em>E</em>_<em>V</em>), vibrational entropy <em>(S</em>_<em>V</em>), Helmholtz free energy (<em>A</em>_<em>V</em>) and specific heat (<em>C</em>_<em>V</em>).</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417847"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158964","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}

{"title":"Discovery of Ag+ superionic state in delafossite AgAlO2","authors":"Zhaobin Zhang,&nbsp;Jianfu Li,&nbsp;Yang Lv,&nbsp;Yong Liu,&nbsp;Jianan Yuan,&nbsp;Jiani Lin,&nbsp;Xiaoli Wang","doi":"10.1016/j.physb.2025.417830","DOIUrl":"10.1016/j.physb.2025.417830","url":null,"abstract":"<div><div>Concerns regarding cost and safety have prompted an investigation into the feasibility of Ag⁺ ion batteries as a promising alternative to lithium-ion batteries. In this work, machine-learned force fields (MLFF) were employed to elucidate the diffusion mechanism of Ag⁺ ions in delafossite AgAlO2. The demonstration was made through analysis of atomic trajectories, mean squared displacement (MSD), and radial distribution function (RDF), we demonstrated that Ag⁺ ions diffuse through channels formed by a novel [AlO₂]^- sublattice. The Madelung energy analysis indicates that electrostatic interactions within the sublattices are stronger than those between the sublattices and Ag⁺, enabling Ag⁺ ions to overcome these constraints and achieve free diffusion at elevated temperatures. By introducing defects, the energy barrier was reduced from 0.547 eV to 0.337 eV, leading to a superionic transition temperature of 700 K. This work has discovered an interesting phenomenon of superionic state in delafossite AgAlO₂, adding new vitality to the delafossite family.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417830"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159497","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}

{"title":"Study on thermal stability of black phosphorene nanotubes","authors":"Xinjun Tan ,&nbsp;Zixiong Ruan ,&nbsp;Touwen Fan ,&nbsp;Kaiwang Zhang","doi":"10.1016/j.physb.2025.417846","DOIUrl":"10.1016/j.physb.2025.417846","url":null,"abstract":"<div><div>In this paper, the thermal stability of black phosphorene nanotubes (BPNTs) was investigated by using the molecular dynamics method. The factors affecting the thermal stability of BPNTs were analyzed through the celebrated molecular average potential energy-temperature curve (AVE-<em>T</em>) and the Lindemann index-temperature curve (<em>δ-T</em>). The thermal stability of BPNTs is mainly affected by the curling stress of the nanotubes and the thermal vibration of the atoms of the nanotubes. As the radius of the nanotubes increases, the thermal stability of BPNTs demonstrates a non-monotonic trend, despite an overall improvement. Upon reaching a certain threshold, the thermal stability exhibits fluctuations with further increases in radius. The thermal stability of armchair black phosphorene nanotubes (ABPNTs) can be comparable to that of black phosphorene (BP) and the maximum temperature of its pyrolysis can reach about 755K. The zigzag black phosphorene (ZBPNTs), also exhibit excellent thermal stability, with the maximum pyrolysis temperature reaching as high as 705 K. This study also provides an analysis method for reference for the thermal stability study of similar nanotube materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417846"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221046","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}

{"title":"Tailoring Na+ ion transport in Gd2O3-modified sodium silicate phosphate glass-ceramic electrolytes for solid-state Na-ion batteries","authors":"K.C.Acharyulu Srinivasula ,&nbsp;S. Bharadwaj ,&nbsp;Vamsi Krishna Katta ,&nbsp;H.C. Manjunatha ,&nbsp;Dimple P. Dutta ,&nbsp;Balaji Rao Ravuri","doi":"10.1016/j.physb.2025.417835","DOIUrl":"10.1016/j.physb.2025.417835","url":null,"abstract":"<div><div>Glass electrolytes with the composition (100−x)[0.3Na₂O–0.1SnO₂–0.1SiO₂–0.5P₂O₅]–xGd₂O₃ (x = 0, 2, 5, 7, and 10 mol%; designated as G-NSnSPGd_x) were synthesized via melt-quenching, ball milling, and crystallization at 900 °C for 3h to obtain glass-ceramic systems (GC-NSnSPGd_x). XRD confirmed Na₅GdSi₄O₁₂ (PDF-00-035-0141, R <span><math><mrow><mover><mrow><mn>3</mn><mi>c</mi></mrow><mo>‾</mo></mover></mrow></math></span> space group) as the dominant ion-conducting phase. SEM and HR-TEM revealed crystallite sizes averaging 436 nm. A full-cell with NaMnO₂ cathode, GC-NSnSPGd₁₀–9h electrolyte (optimized), and sodium metal anode showed low interfacial resistance, delivering 112 mAh g⁻¹ at 0.1 C and excellent cycling stability with 97 % Coulombic efficiency over 500 cycles. These results highlight the potential of Gd₂O₃-modified glass-ceramic electrolytes for high-performance sodium-ion batteries (NIBs).</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417835"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159496","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}

{"title":"Comprehensive analysis of novel In2GeX6 (X = Cl, Br) double perovskites: Structural, electronic, optical, mechanical, phonon, population analyses and solar cell performance via DFT and SCAPS-1D","authors":"Imtiaz Ahamed Apon ,&nbsp;Md. Alamgir Hossain ,&nbsp;Rifat Rafiu ,&nbsp;Md. Sakib Hasan Saikot ,&nbsp;Md. Azizur Rahman ,&nbsp;Jothi Ramalingam Rajabathar ,&nbsp;Imed Boukhris ,&nbsp;Hind Albalawi ,&nbsp;Karim Kriaa ,&nbsp;Noureddine Elboughdiri","doi":"10.1016/j.physb.2025.417836","DOIUrl":"10.1016/j.physb.2025.417836","url":null,"abstract":"<div><div>This study examines the structural, electronic, mechanical, optical, phonon, and population properties of novel In₂GeX₆ (X = Cl, Br) double perovskite materials using density functional theory (DFT). The In₂GeBr₆ compound shows the largest unit cell volumes, lattice constants, and densities among the materials studied. The structural stability of all compounds is confirmed through tolerance factor analysis, while their chemical and mechanical stability is supported by formation energy and Born stability criteria. The band gap energies of In₂GeX₆ perovskites are found to be direct at the high-symmetry M point when using the GGA-PBE functional. To gain a better understanding of their electrical behavior, the partial density of states (PDOS) and total density of states (TDOS) are analyzed. Strong interatomic bonds, high resistance, superior ductility, machinability, hardness, and a significant amount of elastic anisotropy are among the other mechanical properties, anisotropy factors, and elastic constants that are evaluated for In₂GeCl₆ and In₂GeBr₆. These anisotropic characteristics are also visualized using three-dimensional contour maps. A thorough analysis is conducted of the materials' optical properties, such as their absorption coefficient, optical conductivity, dielectric function, refractive index, reflectivity, and energy loss function. Phonon studies show that both compounds are dynamically stable. Additionally, population analysis reveals insights into their bonding nature. Regarding their potential for solar cell applications, the materials' performance is assessed based on parameters such as thickness, shallow acceptor density, total defect density, and interface defect density. The research also discloses the temperature-dependent behavior and JV-QE characteristics through SCAP-1D simulation. The power conversion efficiency (PCE) is about 18.24 % for In₂GeCl₆ and 26.68 % for In₂GeBr₆ with the optimization of solar cell device (FTO/CdS/In₂GeX₆). Among perovskite compounds, In₂GeX₆ displays more promising potential for efficient operation in multijunction solar cells and optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417836"},"PeriodicalIF":2.8,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158720","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}