Solid State Communications最新文献

{"title":"A computational first principles investigation on the structural, elastic, electronic and optical characteristics of the ternary alloys ScxLu1-xN","authors":"B. Ouchene ,&nbsp;H. Meradji ,&nbsp;S. Ghemid ,&nbsp;O. Drici ,&nbsp;A. Boumaza ,&nbsp;Devraj Singh ,&nbsp;W. Ahmed ,&nbsp;S. Bin-Omran ,&nbsp;R. Khenata","doi":"10.1016/j.ssc.2025.115990","DOIUrl":"10.1016/j.ssc.2025.115990","url":null,"abstract":"<div><div>This study investigates the structural, elastic, electronic, and optical properties of the stable phase of ScN and LuN materials and their mixed ternary alloys, formulated as Sc_xLu_1-xN, 0 ≤ x ≤ 1. This study uses the full potential linearized augmented plane wave technique within the density functional theory system and is performed using the WIEN2k computational package for crystalline solids. Based on our computational work carried out using the Wu and Cohen generalized gradient approach for the exchange-correlation function, we find that the structural variables of the alloys generally follow the Vegard's law. The elastic stability is confirmed using the computational data for elastic constants by applying Born's criteria. The determinations show that all tested alloys are brittle and are classified as hard materials. The band structure evaluation shows that the mixed alloys exhibit a direct band gap at Γ–Γ, while their binary counterparts have an indirect band gap at Γ–X. Moreover, the band gap energy of the alloy Sc_xLu_1-xN shows a nonlinear response with changes in the x concentration. Additionally, optical variables such as the refractive index, absorption coefficient, optical conductivity and loss functions have been enumerated and discussed. Some qualitative conclusions have been drawn regarding these alloys.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115990"},"PeriodicalIF":2.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922272","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":"Enhancing optical and magnetic properties of AlFeO3-modified Bi1/2Na1/2TiO3 materials","authors":"Nguyen Huu Lam ,&nbsp;Dang Duc Dung","doi":"10.1016/j.ssc.2025.115989","DOIUrl":"10.1016/j.ssc.2025.115989","url":null,"abstract":"<div><div>In this study, solid solutions of (1-<em>x</em>)Bi_1/2Na_1/2TiO₃+<em>x</em>AlFeO₃ were successfully synthesized using the sol-gel method. X-ray diffraction and Raman scattering analyses revealed that all samples maintained rhombohedral structural symmetry, with Al and Fe cations randomly incorporated into the Bi_1/2Na_1/2TiO₃ lattice during solid solution formation. This incorporation induced lattice distortions and reduced the optical band gap from 3.07 eV for pure Bi_1/2Na_1/2TiO₃ to 2.64 eV for the sample containing 9 mol.% AlFeO₃. Additionally, significant enhancements in magnetic properties were observed in the (1-<em>x</em>)B_1/2Na_1/2TiO₃+<em>x</em>AlFeO₃ system compared to pure Bi_1/2Na_1/2TiO₃. These findings offer valuable insights into the development of multifunctional lead-free materials for future technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115989"},"PeriodicalIF":2.1,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904002","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 influence of the sintering temperature on optical, magnetic, thermal properties and charge density distribution of NiO ceramics","authors":"B. Subha ,&nbsp;R. Saravanan ,&nbsp;N. Srinivasan","doi":"10.1016/j.ssc.2025.115988","DOIUrl":"10.1016/j.ssc.2025.115988","url":null,"abstract":"<div><div>This work describes the influence of sintering temperature (200 °C, 400 °C, and 1000 °C) on the structural, morphological, optical, and magnetic characteristics of nickel oxide (NiO) ceramics. Comprehensive characterization techniques such as powder X-ray diffraction (PXRD), UV–visible spectrometry, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), vibrating sample magnetometry (VSM), and thermogravimetric analysis (TGA) to assess the sintering effects. PXRD analysis confirmed the formation of single-phase cubic NiO structure with the increase in peak intensities and average crystallite size 34 nm, 38 nm and 42 nm at 200 °C, 400 °C and 1000 °C signposted enhanced grain growth. Maximum Entropy Method (MEM) analysis revealed a covalent bonding of NiO ceramics. SEM and EDS analysis showed a well-defined and uniform distribution with elemental purity compositions Ni and O. Optical measurements signposted narrow band-gap energies 3.82 eV, 3.80 eV and 3.61 eV at increasing temperature. Additionally, magnetic characterization by VSM revealed a transition from weak to stronger ferromagnetism with increasing temperature. TGA/DTA demonstrated improved thermal stability in higher sintering temperature with weight loss of 7.58 %, 4.79 % and 3.37 % respectively. These findings accentuate the insights significant role in tailoring NiO ceramics for optoelectronics and nanotechnological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115988"},"PeriodicalIF":2.1,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904000","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 red light detection in eco- friendly perovskite-based photodetector with improved low- light sensitivity","authors":"Richa Srivastava,&nbsp;Sudhanshu Verma,&nbsp;Akhilesh Kumar Chaudhary,&nbsp;Anupam Sahu","doi":"10.1016/j.ssc.2025.115983","DOIUrl":"10.1016/j.ssc.2025.115983","url":null,"abstract":"<div><div>The design of a high-performance photodetector using a combination of Tin oxide (SnO₂) as the electron transport layer, zinc phosphide (Zn₃P₂) as the hole transport layer, and methylammonium tin bromide (CH₃NH₃SnBr₃) as the absorber layer has been proposed in this work. The perovskite absorber layer exhibits strong light-harvesting capability, particularly under low-intensity illumination, ensuring enhanced photon absorption and improved charge carrier generation efficiency, thereby facilitating superior photocurrent production in dim-light conditions. The photodetector exhibits excellent performance within the 610–690 nm wavelength range, achieving a responsivity of 0.48 A/W under light and a maximum detectivity of 8.5 × 10¹⁴ Jones, highlighting its exceptional sensitivity to red light. The quantum efficiency (QE) exceeds 95 % in the visible range. The optimization of the proposed design is conducted using SCAPS-1D software, enhancing the device's overall performance. The results indicate that the strategic selection of materials, optimization of layer thicknesses, and reduction of defects are crucial for enhancing the optoelectronic performance of photodetectors.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115983"},"PeriodicalIF":2.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900287","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":"Impact of Ca2+ substitution on the dielectric and ferroelectric behavior of BaTi0.95Sn0.05O3: A study of electron density distribution","authors":"Subramanian Sasikumar ,&nbsp;Jeganathan Mangaiyarkkarasi ,&nbsp;Dhanushkodi Sivaganesh ,&nbsp;Subramanian Saravanakumar","doi":"10.1016/j.ssc.2025.115981","DOIUrl":"10.1016/j.ssc.2025.115981","url":null,"abstract":"<div><div>In this study, lead-free Ba_1-<em>x</em>Ca_<em>x</em>Ti_0.95Sn_0.05O₃ (<em>x</em> = 0.0, 0.05, 0.10, 0.15, and 0.20) ceramics were prepared using the conventional solid-state sintering route. The effects of Ca²⁺ doping at the A-site on the structural, dielectric, ferroelectric, and electrostrain properties were investigated. XRD, Rietveld refinement, and Raman spectra results revealed the coexistence of orthorhombic (<em>O</em>) and tetragonal (<em>T</em>) phases within the composition range of 0.0 ≤ <em>x</em> ≤ 0.10. The covalent bond between Ti and O atoms was confirmed through charge density analysis using refined structure factors. The Curie temperature (<em>T</em>_C) showed an increasing trend from 71.1 °C to 91.5 °C with the addition of Ca²⁺ content. The best electrical properties were observed at <em>x</em> = 0.05, with values of <em>P</em>_m ⁓ 16.56 μC/cm², <em>P</em>_r ⁓ 10.78 μC/cm², <em>E</em>_C ⁓ 3.02 kV/cm, <em>S</em>_max = 0.096 %, and <em>d</em>₃₃∗ = 355 p.m./V. The compositions exhibited improved ferroelectric and electrostrain properties for <em>x</em> ranging from 0.0 to 0.05, making them promising candidates for lead-free piezoelectric ceramics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115981"},"PeriodicalIF":2.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904001","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 Mn doping on magneto-thermoelectric properties of spintronic material ZnMnxSn1-xAs2","authors":"Anuj Kumar ,&nbsp;Navneet Singh ,&nbsp;Aman Kumar ,&nbsp;Anjeli Garg ,&nbsp;Sandeep Kumar Pundir ,&nbsp;Nempal Singh","doi":"10.1016/j.ssc.2025.115971","DOIUrl":"10.1016/j.ssc.2025.115971","url":null,"abstract":"<div><div>In present investigation a comprehensive spin-polarized density functional theory (DFT) analysis of Mn-doped ZnSnAs₂ chalcopyrite carried out by utilizing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method with Tran-Blaha’s modified Becke-Johnson (TB-mBJ) functional. Electronic, magnetic, and thermoelectric properties of doped ZnMn<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Sn<span><math><msub><mrow></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub></math></span>As<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> investigated within the doping range <span><math><mrow><mn>0</mn><mo>≤</mo><mi>x</mi><mo>≤</mo><mn>0</mn><mo>.</mo><mn>5</mn></mrow></math></span>. Mn doping at Sn site induces a significant spin magnetic moment, leading to a half-metallic and high-spin ferromagnetic state. With increasing Mn concentration, the majority spin state retains bandgap while the minority spin state behaves like a degenerate semiconductor. This results an overall increase in magnetic moment and making the material promising for spintronic applications. This study also explores thermoelectric properties using Boltzmann transport theory within the constant scattering time approximation. The key thermoelectric parameters, including the Seebeck coefficient (S), electrical conductivity (<span><math><mi>σ</mi></math></span>), and electronic thermal conductivity (<span><math><mi>κ</mi></math></span>) were evaluated as functions of temperature and doping concentrations. Mn doping enhances the thermoelectric performance and we get highest Figure of merit (ZT) nearly 1.2 at 500 K for higher Mn concentrations. Spin-dependent contributions play a crucial role, minority-spin state exhibiting higher specific heat (<span><math><msub><mrow><mtext>C</mtext></mrow><mrow><mi>v</mi></mrow></msub></math></span>) and power factor (PF) values as compared with majority-spin states. These findings suggest that Mn doping not only boosts the spintronic application of Mn doped ZnSnAs₂ but also enhances thermoelectric efficiency of the materials and may be utilized for energy conversion applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115971"},"PeriodicalIF":2.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894807","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":"Single-walled and multi-walled boron nanotubes: Novel DFTB parameterization and electrical conductivity calculations","authors":"Dmitry A. Kolosov ,&nbsp;Olga E. Glukhova","doi":"10.1016/j.ssc.2025.115984","DOIUrl":"10.1016/j.ssc.2025.115984","url":null,"abstract":"<div><div>In this work, was developed a novel SCC DFTB Slater-Koster parameter set for boron atoms. The developed set provides high-precision calculation of the metric parameters of the atomic lattice of the 1D and 2D configuration of borophene. Taking into account the interatomic bonds and the lengths of the translation vectors for the three considered types of crystal lattice, the average error relative to DFT method is no more than 1.69 %, which is 10.7 times less than the error when using the matsci set. Applying the developed parameterization, new results were obtained: a) it was revealed a pattern of changes in the interlayer bond energy: with an increase in the number of layers in the tube, the bond energy increases in absolute value; b) it was found that with an increase in the diameter of a single-layer BNT, its electrical conductivity increases significantly: for a zigzag-type nanotube with a diameter of 64.1 Å, twisted from β12 borophene, the resistance value is 164.2 Ohm. The electrical conductivity of a boron nanotube is approximately 26 times higher than the conductivity of a carbon nanotube of the same diameter.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115984"},"PeriodicalIF":2.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900285","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":"Electronic, magneto-optic and band alignments of MnO2/AlN and MnO2/SiC topological vdW hetrostructures: A DFT study","authors":"Abdulrahman Qais Khaleel ,&nbsp;Abhinav Kumar ,&nbsp;Farag M.A. Altalbawy ,&nbsp;I.B. Sapaev ,&nbsp;Vicky Jain ,&nbsp;K. Phaninder Vinay ,&nbsp;Ashish Singh ,&nbsp;Sarabpreet Kaur ,&nbsp;Ali J. Khalaf ,&nbsp;Jasim Mohammed Abbas","doi":"10.1016/j.ssc.2025.115966","DOIUrl":"10.1016/j.ssc.2025.115966","url":null,"abstract":"<div><div>Based on density functional theory (DFT), structural properties, elastic stability, electronic stability, magneto-optic Kerr effect (MOKE) and band offsets were determined by applying GGA and HSE06 approximations, with van der Waals (vdW) switch of MnO₂/AlN and MnO₂/SiC heterostructures (HSs) have been investigated. The result of energy calculations and elastic parameters show the stability of these two HSs. MnO₂/AlN vdWHSs and MnO₂/SiC vdWHSs have an indirect band gap characterized by type-I band alignment, which can specifically locate photogenerated charge carriers. Also, the investigation of magneto-optical parameters of these vdWHSs shows the change of <span><math><mrow><msub><mi>θ</mi><mi>K</mi></msub></mrow></math></span> and <span><math><mrow><msub><mi>γ</mi><mi>K</mi></msub></mrow></math></span> angles up to about 0.9° for MnO₂/AlN vdWHSs. The ferromagnetic property of MnO₂ layer has broken the time-reversal symmetry and enabled MOKE in these two vdWHS. More interestingly, the study of the band structure diagram showed that these two vdWHSs are semi-metals in the GGA approximation, and changing the spin direction from up to down along with applying the HSE approximation will lead to topological behavior in them.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115966"},"PeriodicalIF":2.1,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185240","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":"Bimetallic CoNi subnanoclusters supported on N-doped graphene as novel CO sensors with improved sensitivity","authors":"D.C. Navarro-Ibarra ,&nbsp;F. Montejo-Alvaro ,&nbsp;R. Román-Doval ,&nbsp;F. Aguilera-Granja ,&nbsp;A.Y. Tenorio-Barajas ,&nbsp;H. Cruz-Martínez","doi":"10.1016/j.ssc.2025.115982","DOIUrl":"10.1016/j.ssc.2025.115982","url":null,"abstract":"<div><div>In this work, composites formed by Co₆_-_nNi_n (n = 0–6) subnanoclusters supported on N-doped graphene (PNG) were theoretically studied as novel CO gas sensors. Firstly, the stabilities of Co₆_-_nNi_n (n = 0–6) subnanoclusters deposited on PNG were investigated. Then, reactivities of Co₆_-_nNi_n (n = 0–6)/PNG composites towards the CO detection were investigated. All electronic structure calculations were conducted using the generalized gradient approximation density functional theory. The computed binding energies (E_b) for Co₆_-_nNi_n (n = 0–6) on the PNG were higher than pristine graphene, suggesting a good stability of the subnanoclusters over PNG. The adsorption energies (E_ads) of the CO molecule on the Co₆_-_nNi_n (n = 0–6)/PNG composites were higher than −1.5 eV, indicating a strong interaction between the CO molecule and the Co₆_-_nNi_n (n = 0–6)/PNG composites. These results suggest that the composites studied may be good candidates for CO detection.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115982"},"PeriodicalIF":2.1,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900286","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":"Revisiting the physical properties of (LaS)1+δ(NbS2) misfit-layered compounds","authors":"Masanori Nagao ,&nbsp;Dan Mouri ,&nbsp;Yuki Maruyama ,&nbsp;Akira Miura ,&nbsp;Yoshihiko Takano ,&nbsp;Satoshi Watauchi","doi":"10.1016/j.ssc.2025.115980","DOIUrl":"10.1016/j.ssc.2025.115980","url":null,"abstract":"<div><div>Electrical transport in polycrystalline and single-crystalline (LaS)_{1+<em>δ</em>}(NbS₂) misfit-layered compounds was measured. Polycrystalline samples were synthesized using S raw materials of different purities (2N or 6N), and single-crystalline samples were grown using two types of transport agents (2NH₄Cl + PbCl₂ or NH₄Cl) via the chemical vapor transport method. The temperature dependence on resistivity dropped at ∼1.3–2.0 K for some of the samples, which might be affected by the unknown impurity. (LaS)_{1+<em>δ</em>}(NbS₂) misfit-layered compounds for the main phase of those obtained samples exhibited no superconductivity above 0.2 K by the resistivity measurement.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115980"},"PeriodicalIF":2.1,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143886167","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}