Solid State Communications最新文献

{"title":"Exploring the electronic structures and mechanical properties of (TiZrHfNbTa)C1-xNx high-entropy carbonitrides from first-principles calculations","authors":"Hongshu Jin ,&nbsp;Zhiying Lv ,&nbsp;Fanyong Zhang ,&nbsp;Senlong He ,&nbsp;Ying Luo ,&nbsp;Liangquan Wang ,&nbsp;Fuxing Yin","doi":"10.1016/j.ssc.2025.115890","DOIUrl":"10.1016/j.ssc.2025.115890","url":null,"abstract":"<div><div>In this study, the effects of different N contents on the mechanical and electronic properties of (TiZrHfNbTa)C_1-xN_x high-entropy carbonitrides were studied by density functional theory. The special quasi-random structure (SQS) method was employed to construct the cell structures. Results indicated that high-entropy alloys exhibited excellent mechanical properties due to their inherent lattice distortion effect. The introduction of the N element reduced the hardness, and the fracture toughness decreased first and then increased. In the (TiZrHfNbTa)CN system, the maximum hardness of 25.47 GPa was observed at (TiZrHfNbTa)C_0.72N_0.28 composition. The highest fracture toughness of 3.534 MPa m^1/2 was achieved at the composition of (TiZrHfNbTa)C_0.75N_0.25. Additionally, electron localization function (ELF) and differential charge density (DCD) analyses reveal that the addition of N weakens the bonding strength between metal and nonmetal atoms. The Debye temperature of (TiZrHfNbTa)CN drops as the N content goes up, HTC_0.59N_0.41 has a Debye temperature peaking after 1500 K, higher than that of HTC.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115890"},"PeriodicalIF":2.1,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527538","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":"Efficiency enhancement via novel lead-free inorganic CsSnBr3/Cs3Bi2I9 heterojunction absorber layer in perovskite solar cell","authors":"V. Krishnapressad ,&nbsp;Soumya Sundar Parui ,&nbsp;R. Ramesh Babu","doi":"10.1016/j.ssc.2025.115888","DOIUrl":"10.1016/j.ssc.2025.115888","url":null,"abstract":"<div><div>In this work, we introduce a novel simulation approach that leverages the potential of a lead-free CsSnBr₃/Cs₃Bi₂I₉ perovskite heterojunction as the absorber layer, integrated into a high-performance all-inorganic device architecture consisting of FTO/TiO₂/Absorber/CuSCN/Au. This approach aims to extend the absorption range of the solar spectrum. It allows for comparing single-junction devices with Cs₃Bi₂I₉ as the absorber layer, helping to assess improvements in photovoltaic parameters. When the device utilizing Cs₃Bi₂I₉ as the absorber layer was simulated under constant parameters, it demonstrated impressive performance metrics, achieving an open-circuit voltage of 1.33 V, a short-circuit current density of 11.56 mA/cm², a fill factor of 61.12 %, and a power conversion efficiency of 9.42 %. In contrast, when the heterojunction CsSnBr₃/Cs₃Bi₂I₉ absorber layer was used, a notable improvement in photovoltaic parameters was observed, with a V_OC of 1.32 V, J_SC of 19.76 mA/cm², and FF of 68.2 %, resulting in a PCE of 17.81 %. This indicates a significant enhancement in the performance of solar cell devices. We also investigated the combined effects of the thickness of the bi-absorber layer and defect density using contour plots. The defects at the CsSnBr₃/Cs₃Bi₂I₉ interface, series and shunt resistance, capacitance and Mott-Schottky behaviour, charge generation and recombination, and temperature were studied to understand the impact of these parameters on perovskite solar cells device performance. Overall, this work explores the advantages of the CsSnBr₃/Cs₃Bi₂I₉ heterojunction absorber layer approach, which opens new pathways for researchers to improve the performance of inorganic PSCs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115888"},"PeriodicalIF":2.1,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512017","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":"Plasma chemical synthesis of magnetic Fe2O3-Ni-Cr layered double hydroxide composites for environmental applications","authors":"Anna Khlyustova ,&nbsp;Nikolay Sirotkin ,&nbsp;Michail Shipko ,&nbsp;Zamir Kalazhokov ,&nbsp;Hamidbi Kalazhokov ,&nbsp;Michail Stepovich ,&nbsp;Elena Savchenko ,&nbsp;Alexander Agafonov","doi":"10.1016/j.ssc.2025.115886","DOIUrl":"10.1016/j.ssc.2025.115886","url":null,"abstract":"<div><div>The composites based on Ni-Cr layered double hydroxides decorated with Fe₂O₃ obtained through underwater pulsed plasma without the use of chemical precursors, were evaluated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), thermogravimetric analysis (TG), and vibrating sample magnetometry (VSM). In this process, the electrode materials (Fe and NiCr wires) serve as precursors for the resulting composite. XRD, XPS, and energy-dispersive spectroscopy (EDS) data indicated that Ni-Cr layered double hydroxides with iron oxide impurities are formed under underwater plasma conditions. Thermal studies demonstrated that the resulting composites exhibit thermal stability. The content of iron oxides within the composite influences their magnetic properties. The kinetic sorption of tetracycline from aqueous solution as well as its release showed that the obtained composites can be used as efficient adsorbents for the environmental applications. The presence of magnetic particles (Fe₂O₃) facilitates the easy removal of the sorbent.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115886"},"PeriodicalIF":2.1,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509147","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":"Influence of cooling rate and pressure on the structural and mechanical properties of iron monatomic metallic glasses: Insights from molecular dynamics simulations","authors":"Soufiane Assouli ,&nbsp;Tarik El Hafi ,&nbsp;Abdelaziz El Kharraz ,&nbsp;Omar Bajjou ,&nbsp;Youssef Lachtioui","doi":"10.1016/j.ssc.2025.115883","DOIUrl":"10.1016/j.ssc.2025.115883","url":null,"abstract":"<div><div>This study investigates the mechanical and structural properties of monoatomic iron metallic glasses under various cooling rates and pressures using a molecular dynamics simulation combined with the Embedded Atom Method potential. By examining the glass transition temperature (T_g), radial distribution function, and Voronoi polyhedra analysis, we elucidated the influence of cooling rates (5 × 10¹² - 5 × 10¹³ K/s) and pressures (0–10 GPa) on the formation and stability of the amorphous structure. Our results demonstrate that higher cooling rates and pressures lead to increased T_g, enhanced atomic packing density, and more pronounced short-range order. Mechanical tensile tests reveal that ultimate strength decreases with increasing cooling rates, while elastic modulus shows a complex dependency on both cooling rate and pressure. The findings provide insights into optimizing the mechanical properties of bulk metallic glasses through controlled cooling and pressure application.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115883"},"PeriodicalIF":2.1,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480623","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":"Ultra-wideband and multi-frequency switchable terahertz absorber based on vanadium dioxide","authors":"Nan Liu ,&nbsp;Zhen Cui ,&nbsp;Shuang Zhang ,&nbsp;Lu Wang","doi":"10.1016/j.ssc.2025.115884","DOIUrl":"10.1016/j.ssc.2025.115884","url":null,"abstract":"<div><div>In this paper, we present the design of a switchable terahertz absorber utilizing vanadium dioxide. The switching from ultra-wideband absorption to multi-frequency absorption is achieved by adjusting the conductivity of vanadium dioxide via temperature control. Specifically, when the conductivity of vanadium dioxide reaches 2 × 10⁵ S/m, the absorber demonstrates an absorption bandwidth of 5.4 THz, attaining an absorption rate of 90 % within the frequency range of 3.9–9.3 THz. Conversely, at a conductivity level of 20 S/m, the absorber exhibits multi-frequency absorption characteristics, revealing four distinct absorption peaks, all surpassing 90 % absorption rate, located at frequencies of 3.94 THz, 7.06 THz, 7.7 THz, and 9.16 THz, respectively. To elucidate the underlying physical mechanisms governing these two distinct absorption modes, we utilize the impedance matching theory and conduct an analysis of the distribution of electric field energy. Furthermore, the absorber exhibits polarization insensitivity and maintains effective performance across a broad spectrum of incident angles, ranging from 0 to 80°. The designed absorber holds significant potential for application in terahertz imaging, sensor technology, communications, and the optoelectronic industry.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115884"},"PeriodicalIF":2.1,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471720","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":"First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications","authors":"B. Syad ,&nbsp;A. Samih ,&nbsp;A. Ben Zoubir ,&nbsp;M. Es-Semyhy ,&nbsp;R. El Fdil ,&nbsp;E. Salmani ,&nbsp;Z. Fadil ,&nbsp;Fohad Mabood Husain ,&nbsp;Chaitany Jayprakash Raorane","doi":"10.1016/j.ssc.2025.115878","DOIUrl":"10.1016/j.ssc.2025.115878","url":null,"abstract":"<div><div>The present study undertook an examination of the diverse characteristics of the Half-Heusler KVTe alloy, encompassing its electronic, elastic, thermoelectric, mechanical, magnetic, and structural characteristics. In this investigation, the Density Functional Theory (DFT) was utilized, employing the GGA-PBE approximation. The findings of the analysis indicated that KVTe exhibited the greatest stability in the ferromagnetic (FM) configuration. An analysis of the density of states indicates that KVTe exhibits half-metallic behavior, suggesting its potential utility in spintronic applications. Moreover, a detailed examination of the elastic characteristics and mechanical response of the alloy indicates that KVTe exhibits robust mechanical stability. Finally, the results indicated that this material could be utilized in heat dissipation devices due to its promising thermoelectric properties with low Seebeck coefficient and high thermal conductivity.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115878"},"PeriodicalIF":2.1,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488257","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":"The elastic properties and strain effects on crystal structures and bandgap of MZnOS (M = Ca, Sr): A first-principles study","authors":"Yuan-Lei Zheng ,&nbsp;Wei Liu ,&nbsp;Martin Koeckerling ,&nbsp;Guang-Hui Rao ,&nbsp;Jing-Tai Zhao","doi":"10.1016/j.ssc.2025.115881","DOIUrl":"10.1016/j.ssc.2025.115881","url":null,"abstract":"<div><div>Mechanoluminescence (ML) materials, such as CaZnOS and SrZnOS, show great potential in lighting, sensors, and wearable devices. Despite advances in the understanding of these materials, a detailed first-principles study of the strain-stress relationship and the effects on crystal structure and bandgap is lacking. In this work, we use first-principles calculations to investigate the elastic properties, crystal structure deformations, and bandgap responses under strain for both MZnOS (M = Ca, Sr) compounds, filling the gap in the current understanding of these materials. The elastic constants, elastic modulus and Poisson's ratios for SrZnOS and CaZnOS are calculated, revealing the influence of hydrostatic pressure on lattice parameters and atomic distances. Notably, the stress-strain relationships of SrZnOS and CaZnOS reveal distinct mechanical behaviors under tensile and compressive strains along the [100] and [001] directions. Under compressive stress, especially along the [100] direction, CaZnOS shows greater compressive resistance than SrZnOS. Additionally, strain-induced bandgap variations are observed: SrZnOS exhibits a decrease in bandgap with increasing strain, while CaZnOS shows an initial bandgap widening under compressive loading (0–2.34 GPa) along the [001] direction. Our findings provide new insights into the mechanical and electronic behavior of MZnOS materials, which are crucial for their application in mechanoluminescence and other related fields.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115881"},"PeriodicalIF":2.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453467","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":"Enhanced the efficiency and current density by structural modifications and conduction band shifting in lead-based mixed halide perovskite solar cells","authors":"M.S. Hasan ,&nbsp;Ola A. Abu Ali ,&nbsp;Dalia I. Saleh ,&nbsp;M. Awais ,&nbsp;Munawar Iqbal ,&nbsp;Muzammal Aslam ,&nbsp;Muhammad Imran Irfan","doi":"10.1016/j.ssc.2025.115885","DOIUrl":"10.1016/j.ssc.2025.115885","url":null,"abstract":"<div><div>The pure and Mn-doped CsPbIBr₂ perovskite films are synthesized by sol-gel spin coating. X-ray diffraction (<em>XRD</em>) of pure and Mn-doped films shows the pure cubic perovskite phase in both samples, with Mn-doped samples having higher crystallinity and bigger crystal sizes (21.7–35.9 nm). Mn-doping induces lattice modifications, influencing the material's structural homogeneity and optoelectronic properties. UV–Vis spectroscopy elucidates the energy band gaps, showcasing a reduced bandgap (2.141–2.079 eV) in Mn-doped CsPbIBr₂. The J-V measurement of the device with configuration FTOTiO₂Mn-CsPbIBr₂HTLAu shows an efficiency of 10.42 %. To further improve the device performance, we use Mn-WO₃ ETL with TiO₂. XRD and Raman spectroscopic characterization declared a significant crystallinity of the 4 % Mn-WO₃ electron transport layer in monoclinic phase. The UV–vis spectroscopy analysis of Mn-WO3 fabricated which has wider bandgap promote charge carrier mobility and stability, whereas, low refractive index and dielectric constants decrease light reflection and absorption losses, thus solar cells efficiency improved. The current-density voltage (J-V) measurement of the final device with configuration FTOTiO₂Mn-WO₃Mn-CsPbIBr₂HTLAu shows the efficiency of 12.75 % owing to better charge carrier extraction and decreased recombination losses. This in-depth review elucidates the origins of losses in perovskite solar cells and highlights the scope of improving efficiency by engineering materials and devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115885"},"PeriodicalIF":2.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509148","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":"Enhanced energy storage in supercapacitors: A study of chemically synthesized ferrite nanoparticles with optimized electrochemical properties","authors":"Kashmiri A. Khamkar ,&nbsp;Umesh V. Shembade ,&nbsp;Sabah Ansar ,&nbsp;Kulurumotlakatla Dasha Kumar ,&nbsp;Sandeep B. Wategaonkar","doi":"10.1016/j.ssc.2025.115880","DOIUrl":"10.1016/j.ssc.2025.115880","url":null,"abstract":"<div><div>Herein, the impact of pH on ferrite nanoparticles (NPs) was synthesized using a simple chemical co-precipitation process and utilized for supercapacitor (SCs) applications. The X-ray analysis supports the stable phase formation and cubic crystal structures of Fe₃O₄-NPs. The scanning electron microscope (SEM) revealed irregular and non-uniformly shaped (NPs) signifying the important role in electrochemistry. Further, Fourier transform infrared and Raman spectroscopy confirm the presence of various functional groups and the stretching-bending vibrations between Fe–O, and O–O bonds, respectively. In addition to this, the X-ray photoelectron spectroscopy (XPS) reveals the presence of various oxidation states of the Fe in the prepared Fe₃O₄ NPs. Additionally, the specific surface area (SSA) and pore size of prepared Fe₃O₄ (pH-12) were determined using N₂ adsorption/desorption and it shows the SSA of 33.45 m²/g, and the average pore radius of 11.23 nm, respectively. Additionally, the electrochemical measurements of the prepared electrodes were examined using an electrode cell system in 1 M KOH electrolyte. Among all samples, the Fe₃O₄ (pH-12) shows better electrochemical properties such as a high specific capacitance and capacity values of 520 F/g (57 mAh/g) at 5 mA/cm². Further, the Fe₃O₄ (pH-12) sample exhibits better capacitance retention of 84 % over 4000 CV cycles. In addition to this, the fabricated device shows better electrochemical properties in terms of energy and power densities of 12 Wh/kg and 700 W/kg at 3 mA/cm² with 88 % retention over 3000 cycles. Therefore, this study explores the better electrochemical analysis for Fe₃O₄ NPs in SCs applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115880"},"PeriodicalIF":2.1,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480625","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":"Solvothermal synthesis, structure and characterizations of multinary metals selenidoarsenate","authors":"Li Wang,&nbsp;Menghe Baiyin","doi":"10.1016/j.ssc.2025.115879","DOIUrl":"10.1016/j.ssc.2025.115879","url":null,"abstract":"<div><div>In recent years, more and more researchers have begun to explore in depth due to the potential application of chalcogenidometallates in the field of photocatalysis. In this study, a multinary metals selenidoarsenate [Ni(1,2-dap)₃][HgAs₂Se₄] (1,2-dap = 1,2-diaminopropane) (<strong>1</strong>) was synthesized by solvothermal method. It was a one-dimensional (1-D) chain structure and consisted of transition metal complex [Ni(1,2-dap)₃]²⁺ and [HgAs₂Se₄]^2- anionic chain, in which the [HgAs₂Se₄]^2- anionic chain were composed of [HgSe₄] tetrahedra and As₂⁴⁺ dimers by As-Se bond. We studied the photoelectric performance of compound <strong>1</strong> and suggested that <strong>1</strong> had a fast response and good reproducibility. The UV–visible diffuse reflection spectra was tested and the band gap of <strong>1</strong> was 2.24 eV, which indicated that this compound has potential semiconductor properties. It is worth that we investigated the photodegradation efficiency of <strong>1</strong> and it value reached 71.4 % when degrading crystal violet (CV) after irradiation, which suggested that <strong>1</strong> had excellent photocatalytic performance. In addition, other properties have been investigated.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115879"},"PeriodicalIF":2.1,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465390","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}