Solid State Communications最新文献

{"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}

{"title":"Effects of dopant interlayer distance, magnetic field and electric field on nonlinear optical rectification, second and third harmonic generation in double δ-doped quantum wells","authors":"Eddy Rabanales-Marquez ,&nbsp;Humberto Noverola-Gamas ,&nbsp;Outmane Oubram ,&nbsp;Luis Manuel Gaggero-Sager","doi":"10.1016/j.ssc.2025.115951","DOIUrl":"10.1016/j.ssc.2025.115951","url":null,"abstract":"<div><div>The influence of the variation in separation between the doped layers on key optical properties, such as the nonlinear rectification coefficient (NOR), the second harmonic generation coefficient (SHG), and the third harmonic generation coefficient (THG), has been investigated. A symmetric double V-shaped potential model was utilized, where an external electric field was applied to break the symmetry and enhance the second-order susceptibility. In this context, the analysis of the combined effects of both electric and magnetic fields on these nonlinear optical properties is included. This study focuses on a double delta-doped quantum well structure (DDDQW), composed of <span><math><mi>n</mi></math></span>-type GaAs, with identical doping densities in both dopant layers. The electronic structure of the system was derived using the finite-difference method employing the Thomas–Fermi, effective mass, and parabolic band approximations. Our results reveal that altering the distance between dopant layers and varying the external electric and magnetic fields modifies both the position and magnitude of the maximum peaks of the NOR, SHG, and THG coefficients. These findings have implications for the optoelectronics industry, contributing to the design and development of materials and devices capable of advanced light manipulation and detection within specific frequency ranges in the terahertz domain.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115951"},"PeriodicalIF":2.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894806","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":"Anti-cancer chlorambucil drug delivery by Pt, au, and Ir-decorated ZnO nanotubes","authors":"Yousef Ahmed ,&nbsp;Abdulrahman T. Ahmed ,&nbsp;Mohammed Ahmed Mustafa ,&nbsp;Ashish Kakkad ,&nbsp;Suhas Ballal ,&nbsp;Rishiv Kalia ,&nbsp;Aziz Kubaev ,&nbsp;Renu Arya ,&nbsp;Ali Yousif Ibraheem ,&nbsp;M. Bekit ,&nbsp;Ahmed M. Naglah","doi":"10.1016/j.ssc.2025.115972","DOIUrl":"10.1016/j.ssc.2025.115972","url":null,"abstract":"<div><div>The pristine ZnO nanotube (ZnONT) and the X (X = Pt, Au, and Ir)-decorated ZnONT (X@ZnONT) forms were studied as drug delivery systems (DDSs) for the anti-cancer chlorambucil (ChB) drug using DFT computations. The pure ZnONT was not ideal for the drug delivery with the adhesion energy (AE) from −5.9 to −6.8 kcal/mol. The AE increased to −29.7, −27.1, and −30.8 kcal/mol after decorating the Pt, Au, and Ir onto the ZnONT, respectively. The presence of X atoms had a significant influence on creating the virtual orbitals in X@ZnONT. Consequently, it increases the adhesion capacity which makes the nanotube more favorable for drug delivery purposes. A drug release mechanism was proposed in low-pH cancerous tissues. In this mechanism, ChB becomes significantly protonated, causing it to separate from the surface. The reaction type of ChB with ZnONT changes from a covalent bond to a hydrogen bond in the acidic cancerous cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115972"},"PeriodicalIF":2.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878969","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":"Modulation of biaxial strains on the optical responses of defective Ti3C2 Tx (T = F, O, OH) MXenes","authors":"Yulong Zhang ,&nbsp;Zhongwei Zhao ,&nbsp;Jieyun Yan ,&nbsp;Huajie Song ,&nbsp;Wenting Lv ,&nbsp;Yu Yang","doi":"10.1016/j.ssc.2025.115970","DOIUrl":"10.1016/j.ssc.2025.115970","url":null,"abstract":"<div><div>MXenes have potential applications for adsorbing radioactive elements and protecting surfaces of radioactive materials. Keeping integrity is important for practical applications. Thus, an efficient way for detecting hole defects as well as strain conditions becomes required. Here based on first-principles calculations on the electronic structures and optical properties, we present a systematic result for optical detections on hole defects as well as strain conditions of Ti₃C₂<em>T</em>₂ (<em>T</em> = F, O, OH) MXenes. Introduction of hole defects affects the chemical bondings of surrounding functional groups, and biaxial strains from −4 % to 4 % causes negligible bonding distortions. The change in bonding lengths under different strains is below 0.05 Å. Since the electronic states of functional groups distribute deeply away from the Fermi level, the absorption spectra in the ultraviolet frequency range show obvious modulation effects for hole defects and strain conditions. A quantitative relationship has been established. Our results can be used for detecting both the defect structures and strain conditions of Ti₃C₂<em>T</em>₂ (<em>T</em> = F, O, OH) MXenes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115970"},"PeriodicalIF":2.1,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873984","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":"Investigation of antibacterial and anticancer activities of WO3 nanostructures","authors":"M. Muniyalakshmi ,&nbsp;D. Thilaga Sundari ,&nbsp;R. Sarika ,&nbsp;D. Silambarasan ,&nbsp;V. Prasanna Venkatesh","doi":"10.1016/j.ssc.2025.115969","DOIUrl":"10.1016/j.ssc.2025.115969","url":null,"abstract":"<div><div>In this work, tungsten trioxide nanoparticles (WO₃ NPs) was prepared by hydraulic acid-assisted precipitation method and WO₃ nanorods (NRs) and WO₃ nanosheets (NSs) were synthesized by sol-gel method. Structural, morphological, vibrational, specific surface and pore size distribution, optical, thermal, electrochemical properties, antibacterial and anticancer activities of the synthesized nanostructures were analysed. X-ray diffraction (XRD) was employed to find the phase and lattice parameters. The synthesized WO₃ nanostructures were of monoclinic (NPs), triclinic (NRs) and monoclinic (NSs) crystalline phases. The morphology analyses inferred that the NPs were equally distributed with almost uniform size without any agglomeration, NRs entangled, grew up in batches and the NSs stacked together. Raman and Fourier Transform Infrared Spectroscopy (FTIR) studies indicated the presence of various vibrations and functional groups in WO₃ nanostructures, respectively. Specific surface area and pore size distribution were studied by using BET analysis. The calculated specific surface areas for WO₃ NPs, NRs and NSs are 12.98, 09.26 and 11.37 m²/g, respectively. Ultraviolet–Visible (UV–Vis) spectroscopy was utilized to study the optical characteristics. Thermogravimetric analysis (TGA) inferred that the synthesized nanostructures exhibited higher thermal stability. Strong interaction within the WO₃ network is accounted for their higher thermal stability till 800 °C. To analyse the electrochemical properties, cyclic voltammetry measurements were conducted. The antibacterial activity of WO₃ nanostructures was examined against S.aureus and E.coli strains. The anticancer activity of WO₃ nanostructures was investigated on human breast cancer cells. The production of reactive oxygen species (ROS) was responsible for the efficiency of WO₃ nanostructures towards toxic effect. Higher porous structure of WO₃ NPs offered more active sites and large specific surface area. This authenticated the better electrochemical, antibacterial and anticancer performance of WO₃ NPs, as compared to NRs and NSs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115969"},"PeriodicalIF":2.1,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858296","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":"Excellent thermoelectric properties of mono and multilayers dichalcogenide MoS2 with mechanical deformation, A first principles calculations","authors":"Song-Il Hong ,&nbsp;Chon-Ung Kim ,&nbsp;Chol-Min Ra ,&nbsp;Ki-Myong Hong ,&nbsp;Nam-Chol Ri ,&nbsp;Chung-Hyok Kil","doi":"10.1016/j.ssc.2025.115968","DOIUrl":"10.1016/j.ssc.2025.115968","url":null,"abstract":"<div><div>We investigated the thermoelectric properties of bulk, monolayer and multilayers MoS₂ by a first principles calculations with semi-classical Boltzmann transport theory. This material is a semiconductor with direct band gap of about 1.33eV and has thermoelectric properties. Trilayer MoS₂ has a good thermoelectric performance, viz. optimal electronic figure of merit of 0.69 and power factor of 10.37 mW/K² m at 700K. Mechanical deformation may reduce lattice thermal conductivity and furthermore increase figure of merit of MoS₂. So we also investigated the effect of mechanical deformation on the thermoelectric properties of MoS₂ by a first principles calculations and Boltzmann transport theory. Almost mechanical deformations reduced the thermoelectric performance of 2D MoS₂ systems, but the deformation for monolayer MoS₂ enhanced its thermoelectric performance. In the case of monolayer MoS₂ with deformation of −2 %, optimal power factor was 18.44 mW/K² m and total figure of merit was 0.55 at 700K.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115968"},"PeriodicalIF":2.1,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134297","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":"Marigold-like mesoporous CuO flowers: An efficient adsorbent for nitrate ion removal from aqueous solutions","authors":"Subhasini Dhorma Chenchu,&nbsp;Meenal Deo","doi":"10.1016/j.ssc.2025.115967","DOIUrl":"10.1016/j.ssc.2025.115967","url":null,"abstract":"<div><div>Global nitrate contamination, spurred by agricultural and industrial activities, poses severe risks to groundwater and human health. This study explores the potential use of mesoporous copper oxide (CuO) flowers as an efficient adsorbent for nitrate ion removal in water. The nitrate adsorption efficiency and capacity of CuO flowers were experimentally determined to be ∼83.5 ± 3.39 % and 156 mg/g for 50 mg/L of NO₃ nitrate ion concentration at neutral pH under dark conditions. The experimental data showed the best model fitting for Dubinin-Radushkevich adsorption isotherm and pseudo-first order kinetics, indicating a pore-filling and physisorption mechanism. The study shows that these mesoporous CuO flowers are promising material for effective nitrate removal in water treatment applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115967"},"PeriodicalIF":2.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859405","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}