Solid State Communications最新文献

{"title":"Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (B= Si, Ge, Sn, and Pb) antiperovskites","authors":"A.C. Garcia-Castro","doi":"10.1016/j.ssc.2025.115898","DOIUrl":"10.1016/j.ssc.2025.115898","url":null,"abstract":"<div><div>Antiperovskites have emerged as an interesting family of compounds thanks to their outstanding properties that range from magnetically frustrated structures to superconductivity and thermoelectricity. Here, is presented a study, based on first-principles calculations in the framework of density functional theory, of the electronic valence characteristics and the phonon dynamics of the <span><math><mrow><msub><mrow><mtext>Ca</mtext></mrow><mrow><mn>3</mn></mrow></msub><mi>B</mi><mtext>O</mtext></mrow></math></span> antiperovskite oxides with <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si, Ge, Sn, and Pb. This paper shows that, as the <span><math><mi>B</mi></math></span>-site is larger, the most stable phase is the high-symmetry <span><math><mrow><mi>P</mi><mi>m</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi></mrow></math></span> phase. Nevertheless, unstable modes appear for <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si and Ge, inducing group-to-subgroup phase transitions explaining their <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span> orthorhombic low-temperature ground state. In correlation with the reversed-perovskite structure, our findings based on the Bader charges analysis suggest negative valence states in the <span><math><mi>B</mi></math></span>-sites. As such, based on the vibrational analysis and Goldschmidt’s tolerance factor, it is estimated the ionic <span><math><msup><mrow><mi>B</mi></mrow><mrow><mrow><mo>(</mo><mn>4</mn><mo>−</mo><mi>δ</mi><mo>)</mo></mrow><mo>−</mo></mrow></msup></math></span> radii size range is in agreement with the phonon dynamics of the presented family.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115898"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632164","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":"InSb/Janus MoSSe van der Waals heterostructure: First-principles calculation study of electronic structure and optical properties","authors":"Xuebing Qin ,&nbsp;Xuewen Wang ,&nbsp;Yingying Zhao ,&nbsp;Shengyun Ye ,&nbsp;Muhammad Hilal ,&nbsp;Jie Guo ,&nbsp;Weibin Zhang","doi":"10.1016/j.ssc.2025.115921","DOIUrl":"10.1016/j.ssc.2025.115921","url":null,"abstract":"<div><div>The Janus MoSSe and InSb monolayers exhibit direct bandgaps of 1.60 eV and 0.70 eV, respectively, positioning them as promising candidates for optoelectronic applications. The InSb/Janus MoSSe van der Waals heterojunction is characterized as a direct bandgap semiconductor with a bandgap of 0.56 eV, classifying it as a Type II heterojunction. Computational density of states analysis reveals that the valence band maximum is predominantly derived from the Sb <em>5s</em> orbital. In contrast, the conduction band minimum is attributed to the hybridization of Mo <em>4d</em> orbitals. As the interlayer spacing increases, the band gap gradually decreases and stabilizes at approximately 0.36 eV, whereas a reduction in spacing progressively narrows the band gap, ultimately inducing metallic characteristics. The work function of the Janus MoSSe monolayer is determined to be 5.57 eV, contrasting with the 4.79 eV work function of the InSb monolayer, yielding a composite work function of 5.15 eV for the heterojunction. Differential charge density analysis indicates electron transfer from the InSb monolayer to the Janus MoSSe layer, facilitating charge separation and transfer. Optical property investigations demonstrate that the InSb monolayer predominantly absorbs in the infrared and visible spectra. In contrast, the Janus MoSSe monolayer exhibits significant absorption in the visible and near-ultraviolet regions. Notably, the InSb/Janus MoSSe heterojunction synergistically integrates the optical advantages of its constituents, enabling broad-spectrum photon absorption spanning the infrared, visible, near-ultraviolet, and far-ultraviolet regions. These findings provide valuable theoretical insights, paving the way for advanced applications of the InSb/Janus MoSSe van der Waals heterojunction in next-generation optoelectronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115921"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629366","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":"Determination of silicon's melting temperature by employing Fan's formula and 37 % rule","authors":"Bruno Ullrich ,&nbsp;Mithun Bhowmick","doi":"10.1016/j.ssc.2025.115917","DOIUrl":"10.1016/j.ssc.2025.115917","url":null,"abstract":"<div><div>By employing the Fan equation in conjunction with the 37 % rule, we introduce a mathematical method to predict the melting temperature of semiconductors. The calculation does not require detailed knowledge about the material, whilst the required parameters are rather determined by the fit of the measured band gap energy variations vs. temperature. Using Si as test material, we established a melting temperature of 1665 K with an uncertainty of 121 K.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115917"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143746648","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":"SILAR synthesis of binder-free, nanosheets-like manganese phosphate electrodes for Mg-ion supercapacitors","authors":"Kuladip Belekar,&nbsp;Sumita Patil,&nbsp;Sambhaji Kumbhar,&nbsp;Shraddha Bhosale,&nbsp;Ganesh Jadhav,&nbsp;Chandrakant Lokhande,&nbsp;Umakant Patil","doi":"10.1016/j.ssc.2025.115916","DOIUrl":"10.1016/j.ssc.2025.115916","url":null,"abstract":"<div><div>The present work describes the successive ionic layer adsorption and reaction (SILAR) approach to binder-free synthesis of hydrous manganese phosphate [Mn₃(PO₄)₂·7H₂O] electrodes for Mg-ion supercapacitors. Structural and morphological analysis confirms the formation of microflowers composed of nanosheets of monoclinic Mn₃(PO₄)₂·7H₂O electrodes. The binder-free MP3 electrode with optimum thickness and a specific surface area of 16.3 m² g^-1 achieves the utmost specific capacitance (Csp) of 317 F g-¹ at 1 A g⁻¹ current density in MgSO₄ electrolyte. The aqueous Mg-ion symmetric supercapacitor (Mg-ASS) device (SS/MP3//MgSO₄//MP3/SS) demonstrates a Csp of 73 F g⁻¹ and specific energy of 40.5 Wh kg⁻¹ at 2 kW kg⁻¹ specific power. The results showcase SILAR method is feasible to prepare binder-free Mn₃(PO₄)₂·7H₂O electrodes, contributing to the sustainable advancement of Mg-ion supercapacitors.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115916"},"PeriodicalIF":2.1,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627903","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":"Interparticle interactions and magnetization relaxation of ferrimagnetic particles","authors":"Shubham Rajput,&nbsp;S.D. Tiwari","doi":"10.1016/j.ssc.2025.115892","DOIUrl":"10.1016/j.ssc.2025.115892","url":null,"abstract":"<div><div>Uncoated and oleic acid coated Fe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> nanoparticles are synthesized by a co-precipitation method. These nanoparticle samples are characterized by x-ray diffractometer, transmission electron microscope and vibrating sample magnetometer. Both samples contain 7 nm sized similar magnetic particles. Temperature variation of the zero field cooled susceptibility of the uncoated particles peaks at 120 K. The zero field cooled and the field cooled susceptibility curves bifurcate at 195 K. The peak temperature and the bifurcation temperature decrease due to presence of oleic acid layers around particles. Thermoremanent magnetization of both samples decrease with time but the decay rate is lower for the oleic acid coated particles. Such magnetic nanoparticle systems have potential applications in biomedicines.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115892"},"PeriodicalIF":2.1,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620589","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":"Probing the zero energy shell wave functions of triangular graphene quantum dots with broken sublattice symmetry using a localized impurity","authors":"Alina Wania Rodrigues ,&nbsp;Daniel Miravet ,&nbsp;James Lawrence ,&nbsp;Paweł Hawrylak","doi":"10.1016/j.ssc.2025.115899","DOIUrl":"10.1016/j.ssc.2025.115899","url":null,"abstract":"<div><div>We present here a method of probing the wave functions of a degenerate shell in a triangular graphene quantum dot, [n]triangulene, using a localized substitutional impurity. We demonstrate its applicability to the example of aza-[n]triangulenes. Using the analytical solution for degenerate states of an all-carbon [n]triangulene as a basis for a [n]triangulene containing a nitrogen impurity, we predict the structure of the zero energy shell in the presence of this impurity. We show that the impurity allows probing of the wave functions of a degenerate shell on a carbon site where it is located. We confirm our predictions by a comparison with the tight-binding and <em>ab-initio</em> calculation as well as with experiment.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115899"},"PeriodicalIF":2.1,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analyzing the link between critical phenomena and magnetocaloric effect in Gd52Fe28B20","authors":"B. El Ouahbi ,&nbsp;M. Abouricha ,&nbsp;S. El Ouahbi ,&nbsp;M. Lassri ,&nbsp;Y. Ounza ,&nbsp;H. Lassri","doi":"10.1016/j.ssc.2025.115895","DOIUrl":"10.1016/j.ssc.2025.115895","url":null,"abstract":"<div><div>This study explores critical phenomena (CEs) in amorphous Gd₅₂Fe₂₈B₂₀ near its temperature at which the transition occurs from the ferromagnetic (FM) phase to the paramagnetic (PM) phase. Sample was synthesized using the melt spinning process. Our analysis reveals a second-order (SO) magnetic phase transition from FM state to PM state. We employed various well-established techniques to determine the value of critical exponents, including the modified Arrott plot (MAP), critical isotherm analysis (CIA), Widom scaling relation (WSR), and Kouvel-Fisher (KF). Additionally, separate investigation of the critical behavior was analyzed through the connexion with phenomenon is known as magnetocaloric effect (MCE) yielding results consistent with the analysis of magnetization data. The obtained critical exponent values exhibit consistency and comparability with predictions from the mean field (MF) theory. Finding results emphasis, the presence of long-range FM exchange interactions within the material.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115895"},"PeriodicalIF":2.1,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609544","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":"Magnetic and transport properties of polar metal LiOsO3 based junction","authors":"M. Chaibrabi ,&nbsp;N. Baadji ,&nbsp;A. Boussendel ,&nbsp;D. Aissat ,&nbsp;D. Kherifi","doi":"10.1016/j.ssc.2025.115894","DOIUrl":"10.1016/j.ssc.2025.115894","url":null,"abstract":"<div><div>In this study, we investigate the electronic, magnetic, and transport properties of the polar metal LiOsO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, focusing on the interplay between its crystalline structure, magnetic order, and spin–orbit coupling (SOC). Using a combination of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) method within the Landauer–Büttiker framework, we analyze the effects of LiOsO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>’s ferroelectric-like structural transition from a high-temperature centrosymmetric phase to a low-temperature non-centrosymmetric phase on its conductivity. Our calculations reveal that LiOsO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is a weakly correlated material (<span><math><mrow><mi>U</mi><mo>/</mo><mi>W</mi><mo>&lt;</mo><mn>1</mn></mrow></math></span>) and that the structural transition has negligible impact on its electronic and transport properties, with both phases exhibiting high conductance. This finding contrasts with the experimentally observed bad metallicity. However, introducing an antiferromagnetic configuration significantly reduces the conductance, bringing it closer to experimental values. We show that this magnetic order remains stable even in the presence of SOC. By increasing the spacer thickness in a Cu/LiOsO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>/Cu(111) junction, we observe a drop in conductance by an order of magnitude. Finally, Spin-spiral calculations indicate that the system favors a non-collinear magnetic ground state over a collinear configuration, providing an explanation for the absence of magnetic order in experimental observations. The combination of non-collinear magnetic ordering and the strong SOC of osmium suggests that LiOsO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is a promising candidate for spintronic applications. These results provide new insights into the complex relationship between structural, electronic, and magnetic properties in polar metals.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115894"},"PeriodicalIF":2.1,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600466","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":"Preparation and thermophysical investigations of water and ethylene glycol based CuO nanofluid using cationic CTAB surfactant for heat transfer application","authors":"Mahesh T. Kotkar ,&nbsp;Subhash M. Wani ,&nbsp;Pooja G. Shinde ,&nbsp;A.G. Patil ,&nbsp;K.M. Jadhav","doi":"10.1016/j.ssc.2025.115914","DOIUrl":"10.1016/j.ssc.2025.115914","url":null,"abstract":"<div><div>In this study, we report the synthesis of copper oxide (CuO) nanoparticles and water, ethylene glycol based nanofluid for heat transfer application. The sol-gel self-ignition technique was chosen for its ability to produce high-purity, homogeneous materials. The prepared CuO precursor underwent calcination at 550 °C to enhance crystallinity and remove organic components. A comprehensive characterization of the synthesized CuO nanoparticles were performed using multiple analytical techniques. XRD analysis shows the CuO nanoparticles with crystalline nature and revealed an average crystallite size of 19 nm, calculated using the Debye-Scherrer equation. UV–Visible spectroscopy technique was utilized to analyse the optical properties, revealed the band gap of 2.20 eV, which confirms the semiconducting nature of CuO. The FTIR spectrum of CuO shows characteristic peaks at 470 cm⁻¹ and 414 cm⁻¹ confirms the of CuO nanoparticle formation. Field Emission Scanning Electron Microscopy (FESEM) was utilized to analyse the morphology and size distribution of the nanoparticles. SEM imaging revealed grain size of 41.9 nm. To explore the potential of the synthesized CuO in thermal management applications, a nanofluid was formed by dispersing the prepared nanoparticles with CTAB surfactant of different volume fraction in deionized water and ethylene glycol. The stability of the prepared nanofluid was tested through zeta potential studies. The thermal conductivity increases with CuO volume fraction for both water and ethylene base nanofluids. CuO nanoparticles demonstrate the potential of this material for heat transfer applications, opening avenues for improved thermal management in industrial and technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115914"},"PeriodicalIF":2.1,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578448","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 Sodium lauryl sulphate as surfactant on structural, morphological, electrical, and biological properties on Polypyrrole/CeO2 composites","authors":"S. Pavithra ,&nbsp;D. Kathyayani ,&nbsp;H.N. Anil Rao ,&nbsp;T.L. Soundarya ,&nbsp;B.S. Krishna ,&nbsp;G. Nagaraju","doi":"10.1016/j.ssc.2025.115918","DOIUrl":"10.1016/j.ssc.2025.115918","url":null,"abstract":"<div><div>Polypyrrole (PPY) was synthesized using ferric chloride as an oxidant, a surfactant, and a natural directing agent. The synthesized samples—PPY-1, PPY/CeO₂-1, and PPY/CeO₂-2 were characterized using FTIR, SEM, XRD, EDX, and TGA. FTIR analysis confirmed the presence of key functional groups, while XRD revealed characteristic peaks in the 20°–26° range, further validating composite formation. TGA enhanced thermal stability in PPY/CeO₂ composites, reinforcing their nanocomposite nature. The polymer composites exhibited high electrical conductivity and improved antibacterial and antimicrobial activity, particularly with the inclusion of a surfactant.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115918"},"PeriodicalIF":2.1,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143609575","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}