Solid State Communications最新文献

{"title":"First-principles investigation of the high-temperature thermoelectric performance of bulk TlX (X = Se, S) monochalcogenides for energy conversion applications","authors":"Mounaim Bencheikh,&nbsp;Zakariae Darhi,&nbsp;Larbi El farh","doi":"10.1016/j.ssc.2025.116150","DOIUrl":"10.1016/j.ssc.2025.116150","url":null,"abstract":"<div><div>The structural, electronic, mechanical and thermoelectric characteristics of tetragonal TlSe and TlS monochalcogenides are examined using density functional theory (DFT). The electronic band structures, calculated using the modified Becke–Johnson exchange potential within the generalized gradient functional (GGA-mBJ), reveal indirect band gaps of 0.49 eV for TlSe and 0.87 eV for TlS. These results are consistent with experimental findings. Phonon spectrum analysis and mechanical property evaluations demonstrate that both materials are dynamically and mechanically stable, ductile, anisotropic, and exhibit enhanced rigidity along the c-axis. The thermal properties reveal an intrinsically low lattice thermal conductivity, estimated at 0.337 <span><math><mrow><mi>W</mi><mo>.</mo><msup><mi>K</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>.</mo><msup><mi>m</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> for TlSe and 0.548 <span><math><mrow><mi>W</mi><mo>.</mo><msup><mi>K</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>.</mo><msup><mi>m</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> for TlS at 300 K, which can be attributed to pronounced anharmonic effects and substantial phonon scattering. Thermoelectric transport characteristics, calculated using Boltzmann transport Equation (BTE), show that these materials possess promising Seebeck coefficients, electrical conductivities, and power factors. Notably, the electronic thermal conductivity increases with temperature and becomes more significant under p-type doping. A maximum figure of merit (ZT) of 0.24 is obtained for TlSe at 700 K, and 0.39 for TlS at 600 K, underscoring their potential as promising candidates for elevated-temperature thermoelectric applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116150"},"PeriodicalIF":2.4,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Dielectric properties, conduction, and relaxation mechanisms in bulk nanostructured MnxCo1-xFe2O4: Toward magneto-dielectric materials design","authors":"Hichem Ben Ameur ,&nbsp;Alaa Eddine Maayoufi ,&nbsp;Samia Dhahri ,&nbsp;Najeh Thabet Mliki","doi":"10.1016/j.ssc.2025.116141","DOIUrl":"10.1016/j.ssc.2025.116141","url":null,"abstract":"<div><div>Dielectric properties, conduction, and relaxation mechanisms of bulk nanostructured Mn_xCo_1-xFe₂O₄ (x = 0, 0.25, 0.50, and 0.75) were investigated as functions of frequency, temperature, and composition using electrical impedance spectroscopy. The samples were prepared by compacting solvothermal synthesized Mn_xCo_1-xFe₂O₄ nanoparticles into dense pellets. Compared to conventional ceramics, these bulk nanostructured samples preserve nanoscale features and enhanced grain-boundary contribution. The dielectric constant and complex impedance spectra reveal a Maxwell–Wagner interfacial polarization mechanism at the grain boundaries. Electrical conductivity analysis confirms the semiconducting behavior of these ferrites, with charge transport primarily governed by overlapping large polaron tunneling (OLPT). The complex electrical modulus further identifies two distinct non-Debye relaxation processes, associated with dipole polarization within grains and interfacial polarization at grain boundaries. Substitution of Co with Mn modifies the cation distribution between tetrahedral and octahedral sites, introducing new Mn³⁺ ↔ Mn²⁺ hopping pairs at octahedral sites and altering Fe³⁺ ↔ Fe²⁺ and Co³⁺ ↔ Co²⁺ hopping probabilities. These changes influence grain-boundary capacitance, grain resistance, and charge transport, resulting in systematic variations in dielectric constant, electrical conductivity, and activation energies. While most of the existing literature on nanostructured spinel ferrites focuses on their magnetic behavior, this work emphasizes dielectric, conduction, and relaxation phenomena, providing new insights for tailoring multifunctional applications where magnetic materials with dielectric properties are required.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116141"},"PeriodicalIF":2.4,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Thermoelectric and photovoltaic properties of promising KMgAs and KMgSb alloys for energy conversion","authors":"S. Mouchou,&nbsp;Y. Toual,&nbsp;A. Azouaoui,&nbsp;N. Benzakour","doi":"10.1016/j.ssc.2025.116130","DOIUrl":"10.1016/j.ssc.2025.116130","url":null,"abstract":"<div><div>This study investigates the structural, electronic, thermoelectric, and optical properties of KMgAs and KMgSb alloys using density functional theory (DFT) with the r<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>SCAN functional. Structural optimization yields lattice parameters consistent with experimental data, and electronic properties calculations reveal indirect band gaps around 1.7eV. Thermoelectric properties demonstrate high Seebeck coefficients and low lattice thermal conductivity. The figure of merit is higher than 0.7. Optical analyses reveal high absorption coefficients. Simulation of a solar cell, FTO<span><math><mo>|</mo></math></span>TiO<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><mo>|</mo></mrow></math></span>Absorber<span><math><mo>|</mo></math></span>Spiro-OMeTAD, shows that the photovoltaic performance of KMgAs as an absorber, is slightly higher than that of KMgSb. For both solar cells, an open-circuit voltage of approximately 1.3V, a short-circuit current density of 20mA/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>, a fill factor of 85%, and a power conversion efficiency exceeding 20% were observed. These results position KMgAs and KMgSb as promising candidates for thermoelectric and photovoltaic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116130"},"PeriodicalIF":2.4,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Sensing behavior of Au-ZrBr2 monolayer for hazardous gases in underground cableways","authors":"Yashasvi Naik,&nbsp;Disha Mehta,&nbsp;Riddhi Desai,&nbsp;P.B. Thakor","doi":"10.1016/j.ssc.2025.116148","DOIUrl":"10.1016/j.ssc.2025.116148","url":null,"abstract":"<div><div>With the fast progress in economies and industrial technology, strong and reliable power networks have been built worldwide. Underground cables are essential in these systems, helping maintain electrical stability across cities. This paper suggests the use of Au-doped ZrBr₂ monolayer (ML) for detecting and eliminating faults and hazardous gases in underground cable systems by using Density Functional Theory (DFT). The adsorption properties of ZrBr₂ and Au-ZrBr₂ MLs have been analyzed by evaluating adsorption energies, band structure, Density of States (DOS), Electron Localization Function (ELF), band structure, charge transfer, work function, sensitivity, and recovery time. The variations of work function and band-gap energy for the Au-ZrBr₂ ML before and after adsorption demonstrate its high selectivity and sensitivity for CO and SO₂ adsorption. At room temperature (300 K), SO₂ has the longest recovery time (0.287 s), indicating the strongest adsorption to the material, while SOF₂ has the shortest recovery time (5.04 × 10⁻⁹ s), indicating the weakest adsorption. This suggests that effective adsorption and reusability of the Au-ZrBr₂ ML for SO₂ gas is achieved at room temperature. The Au-ZrBr₂ ML shows strong potential for application in gas sensors to detect gases emitted from underground cable systems.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116148"},"PeriodicalIF":2.4,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Stability and thermoelectric performance of binary chalcogenides: A first-principles perspective","authors":"Hafeez Ur Rehman,&nbsp;Ning Wang,&nbsp;Enqi Sun,&nbsp;Muhammad Shoaib,&nbsp;Qiliang Zhu,&nbsp;Aiping Li,&nbsp;Yin Lu,&nbsp;Sun Yuchen","doi":"10.1016/j.ssc.2025.116139","DOIUrl":"10.1016/j.ssc.2025.116139","url":null,"abstract":"<div><div>In this study, we conduct a comprehensive first-principles analysis of the thermodynamic stability, electronic transport properties, and mechanical behavior of selected binary chalcogenides to evaluate their potential for thermoelectric applications. Employing the PBE-GGA functional within the VASP framework, the phonon spectra, ab initio molecular dynamics (AIMD), and key electronic and mechanical parameters are investigated. The electronic band structures are estimated with PBE-GGA and mBj potentials. The materials exhibit metallic characteristics, as indicated by partially filled electronic states at the Fermi level. Charge reconstruction and bonding interactions are seen from an electron density difference analysis in CeSe and LaTe, which are specified by their unique electronic configuration. Phonon dispersion and AIMD simulations confirm dynamical and thermal stability, demonstrating their structural resilience under operational conditions. Although the computed thermoelectric figure of merit (ZT) remains moderate under idealized conditions, the findings suggest significant potential for enhancement via electronic structure optimization. These results highlight the investigated binary chalcogenides as promising candidates for stable and efficient thermoelectric devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116139"},"PeriodicalIF":2.4,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Configurable skyrmionic spin texture in bilayer hexagonal nanodot with artificial pinning spin","authors":"A. Mudhafer ,&nbsp;M.A. Najdi ,&nbsp;Hayfaa Alradhi ,&nbsp;Nawras J. Jassim ,&nbsp;Maher T. Alshamkhani","doi":"10.1016/j.ssc.2025.116131","DOIUrl":"10.1016/j.ssc.2025.116131","url":null,"abstract":"<div><div>This study investigates the tunability and configurability of magnetic skyrmion spin textures in bilayer hexagonal nanodots integrated with artificial pinning spins. Using micromagnetic simulations, the role of Dzyaloshinskii-Moriya Interaction (DMI), pinning spin dimensions, and material uniaxial perpendicular magnetic anisotropy (PMA), in stabilizing skyrmions is systematically examined. The findings reveal that skyrmion size and stability are influenced by the interplay of DMI, PMA, and spatial confinement within nanodots. Critical parameters, such as the pinning layer width, significantly affect skyrmion formation, enabling control over the skyrmion size and texture by tuning DMI strength. Confinement effects within the nanodot geometry promote enhanced skyrmion stability, with transitions from single-domain ferromagnetic states to multi-domain or distorted skyrmion configurations at higher DMI values. These results underscore the potential of hexagonal nanodots for developing scalable skyrmion-based memory and neuromorphic computing architectures through precise manipulation of skyrmion properties.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"406 ","pages":"Article 116131"},"PeriodicalIF":2.4,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145218878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Inorganic Dual-Absorber Perovskite Photovoltaic Devices: A Co-Design Approach for Comparative Optimization","authors":"Xiangde Li ,&nbsp;Dian Jin ,&nbsp;Yuming Fang ,&nbsp;Jiang Zhao","doi":"10.1016/j.ssc.2025.116140","DOIUrl":"10.1016/j.ssc.2025.116140","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have garnered pronounced emphasis driven by their excellent photoelectric properties and low-cost potential. However, issues related to prolonged durability and sustainability challenges still impede their progress. Cesium silver bismuth bromide (Cs₂AgBiBr₆, CABB) and cesium bismuth iodide (Cs₃Bi₂I₉, CBI), as lead-free, low-toxicity and environmentally-friendly perovskite materials, were proposed as dual-absorber layer. Under the framework dominated by SCAPS-1D, the thickness, defect density, doping and band gap were optimized, facilitating the dual-absorber layer device to attain a remarkable 31.97% PCE, with single-junction CABB-based device of 29.91% and CBI-based device of 19.52%. Subsequently, these optimized devices illuminate a sub-7% PCE alteration over the thermal regime of 245–355K or the irradiance levels of 20–100 mW <span><math></math></span> cm^-2. Therefore, these findings reveals that the dual-absorber layer design remarkably enhances PCE through the gradient energy band, while elevating the external quantum efficiency (EQE) throughout the entire band. During the optimization process, genetic algorithm (GA), a method for multi-variable coupling optimization, was employed to simultaneously handle the charge transport layer and absorber layer thicknesses, while accomplishing a PCE enhancement of up to 6.7%. In summary, the PSC proposed offers a reference for the theoretical architectures of elevated-property PSCs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116140"},"PeriodicalIF":2.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Improved electromagnetic shielding, optical, electrical and structural, behaviour of Poly(methylmethacrylate) composites with an Iron(III) benzimidazole complex","authors":"Preethi Ganesh ,&nbsp;Mahesh B ,&nbsp;Roopashree B ,&nbsp;Daruka Prasad B ,&nbsp;Revanasiddappa M ,&nbsp;Gayathri V","doi":"10.1016/j.ssc.2025.116136","DOIUrl":"10.1016/j.ssc.2025.116136","url":null,"abstract":"<div><div>Electromagnetic interference (EMI) poses significant challenges to the performance and safety of modern electronics, yet lightweight, corrosion-resistant shielding materials with high attenuation remain limited. Here, we report a poly(methyl methacrylate) (PMMA) composite incorporating an Fe(III) benzimidazole Schiff base complex (PFC) prepared via solution casting, which achieves exceptional shielding effectiveness in the S-band (2–3 GHz) without relying on high-density metallic fillers. Structural (FT-IR, AFM) and optical (UV–Vis) analyses confirm strong intermolecular interactions between PMMA and the Fe(III) complex, accompanied by a band-gap reduction from 4.56 eV (pure PMMA) to 2.32 eV at 20 mg loading. The composites exhibit tunable refractive indices and reduced dielectric loss at high frequencies, indicative of efficient charge-carrier dynamics. Notably, the EMI shielding performance (−80 to −87.5 dB) surpasses that of comparable rGO–PMMA and ferrite–PMMA systems reported in literature, while retaining processability, flexibility, and corrosion resistance. These findings highlight Fe(III)–benzimidazole–PMMA composites as promising next-generation, non-metallic EMI shielding materials for lightweight and flexible electronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116136"},"PeriodicalIF":2.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145011042","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 and dielectric studies of Ba2FeTaO6","authors":"Anannya Dutta ,&nbsp;Rajashree Khatua ,&nbsp;S.K. Patri ,&nbsp;P.R. Das","doi":"10.1016/j.ssc.2025.116133","DOIUrl":"10.1016/j.ssc.2025.116133","url":null,"abstract":"<div><div>The present study reports the structural, microstructural, dielectric, and electrical conductivity properties of Ba₂FeTaO₆. Ba₂FeTaO₆ is synthesized using the solid-state reaction technique. X-ray analysis confirms the formation of a single-phase ceramic with a hexagonal crystal structure. The Field Emission Scanning Electron Microscopy image contains well-defined grains of an average size of 0.325 μm. The dielectric and conductivity mechanisms were studied in a wide range of temperatures (25 °C– 450 °C) and frequencies (100 Hz - 1 MHz). The dielectric constant shows a decreasing trend with an increase in frequency for different temperatures. In contrast, the change in the dielectric constant with temperature indicates the presence of a relaxation phenomenon in the sample. The activation energy for different frequencies has been calculated from the conductivity data to determine the nature of charge carriers responsible for the conduction mechanism, and it is shown that the hopping mechanism plays a major role in the conduction process of the sample.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116133"},"PeriodicalIF":2.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Dielectric properties of FeGaInSe4 crystal in an alternating electric field","authors":"Namiq N. Niftiyev ,&nbsp;Faik M. Mammadov ,&nbsp;Rauf M. Sardarli ,&nbsp;Famin T. Salmanov ,&nbsp;Najaf I. Orujov ,&nbsp;Mahammad B. Babanly","doi":"10.1016/j.ssc.2025.116134","DOIUrl":"10.1016/j.ssc.2025.116134","url":null,"abstract":"<div><div>In this study, the dependencies of the dielectric permittivity, the tangent of the dielectric loss angle, and the electrical conductivity of the FeGaInSe₄ crystal on the frequency of the electric field (5 × 10⁴–10⁶ Hz) were investigated within the temperature range of 190–300 K. It was found that the decrease in the real part of the dielectric permittivity with increasing frequency is associated with the reduced ability of dipoles to reorient. In the frequency range of 5 × 10⁴–10⁶ Hz, FeGaInSe₄ exhibits normal dispersion, and the distribution of defect lifetimes follows the relation <em>n(τ) ∼ τ</em>^{<em>−1.77</em>}. The increase in dielectric permittivity with temperature is primarily attributed to the rise in defect concentration. The experimentally observed monotonic decrease in the imaginary part of the dielectric permittivity with increasing frequency indicates the presence of relaxation dispersion in FeGaInSe₄. The activation energies for this crystal have been determined. The temperature dependence of dielectric loss is related to both the relaxation mechanism and the contribution of electrical conductivity to the dielectric response. It was established that the frequency dependence of conductivity in the 5 × 10⁴–10⁶ Hz range follows the relation <em>σ ∼ f</em>^<em>S</em> (with 0.1 ≤ <em>s</em> ≤ 1.0). According to the Correlated Barrier Hopping (CBH) model, in the temperature range of 190–240 K, electrons in the studied material hop between localized states by overcoming potential barriers. The maximum height of the potential barrier was found to be 0.21 eV. Electrical conductivity in FeGaInSe₄ is governed by two mechanisms: band conduction and hopping conduction. The coexistence of these two mechanisms can ensure the stable performance of the material under various temperature conditions. This makes it a promising material for applications such as energy storage devices, memory elements, and semiconductor sensors.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116134"},"PeriodicalIF":2.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}