Solid State Communications最新文献

{"title":"Investigation of optical and thermodynamic characteristics of double transition metal YMX (M = Ti and Zr; X = C and N) MXenes","authors":"Zeynab Amoudeh,&nbsp;Peiman Amiri,&nbsp;Amir Aliakbari","doi":"10.1016/j.ssc.2024.115805","DOIUrl":"10.1016/j.ssc.2024.115805","url":null,"abstract":"<div><div>This study explores the optical and thermodynamic characteristics of a novel solid solution comprising two different transition metals, YMX (M = Ti and Zr; X = C and N), which belong to the MXenes family. The calculations in this research employ density functional theory (DFT) combined with the pseudopotential technique. From the absorption spectrum, it can be inferred that the YMX MXenes exhibit photon absorption starting from zero photon energy, providing further evidence of the metallic characteristics of the YMX monolayers. Analysis of the results and graphs of L(ω) for YMN MXenes exhibit the strongest electron-photon interaction along the x-axis direction when compared to YMC MXenes, the sharp plasmonic peaks are as follows: YTiN (18.24 eV) &gt; YZrN (17.63 eV) &gt; YTiC (16.40 eV) &gt; YZrC (7.76 eV). Utilizing the GGA + HSE06 method not only leads to a reduction in the absorption coefficient and optical conductivity of 2D YTiX and YZrX MXenes but also enables faster propagation of electromagnetic waves through these materials, particularly in the x-direction. Moreover, irrespective of the approximations used, YMX MXenes exhibit the highest absorption coefficient in the ultraviolet region of the electromagnetic spectrum, making them suitable candidates for use in optoelectronic devices. The progressive rise in entropy as temperature increases serves as robust evidence, affirming the endothermic characteristics exhibited by the studied MXenes. The replacement of carbon with nitrogen results in an increased Debye temperature. By considering the inverse correlation between Debye temperature <span><math><mrow><msub><mi>Θ</mi><mi>D</mi></msub></mrow></math></span> and heat capacity <span><math><mrow><msub><mi>C</mi><mi>v</mi></msub></mrow></math></span>, and analyzing the lattice constant of these compounds, it becomes clear that the YMN MXenes exhibit superior hardness in comparison to the YMC MXenes. This finding is particularly evident within the LDA approximation. Due to superior hardness and layered structure with the metallic nature, YMX MXenes present an ideal option for applications in electrical connections and as a protective coating that offers low friction properties. Furthermore, modifying the electronic band gap of 2D MXenes, along with ensuring their structural stability, could greatly enhance the application of these materials in optoelectronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115805"},"PeriodicalIF":2.1,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129125","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 polarization switching in nanoscale with an anisotropic 2D magnetic semiconductor","authors":"R. Komar ,&nbsp;A. Łopion ,&nbsp;K. Mosina ,&nbsp;A. Söll ,&nbsp;Z. Sofer ,&nbsp;W. Pacuski ,&nbsp;C. Faugeras ,&nbsp;P. Kossacki ,&nbsp;T. Kazimierczuk","doi":"10.1016/j.ssc.2024.115798","DOIUrl":"10.1016/j.ssc.2024.115798","url":null,"abstract":"<div><div>Here we present a proof-of-concept device demonstrating the feasibility to control the light polarization using the properties of the magnetic 2D materials. The studied structure consists of a diluted magnetic semiconductor quantum well and a thin layer of CrSBr. We show that by application of the external field we can switch the sign of the polarization of the emitted light. The theoretical modeling confirms that such a switching is a direct consequence of a colossal shift of the exciton lines observed in the high energy range of the CrSBr spectra. Owing to this mechanism, the full rotation of the polarization state can be realized in a layer as thin as few hundred nanometers.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115798"},"PeriodicalIF":2.1,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129127","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":"Changes in crystal structure and resistivity of deformed germanium by high-pressure torsion","authors":"Yoshifumi Ikoma ,&nbsp;Keigo Yoshida ,&nbsp;Masamichi Kohno","doi":"10.1016/j.ssc.2024.115804","DOIUrl":"10.1016/j.ssc.2024.115804","url":null,"abstract":"<div><div>Single-crystal Ge(100) disks were deformed by high-pressure torsion (HPT). The sample after HPT processed at a nominal pressure of 6 GPa without anvil rotation (<em>N</em> = 0) consisted of diamond-cubic Ge-I, while metastable Ge-III appeared after rotating the anvils and following pressure release. The volume fraction of Ge-III increased as the number of anvil rotations (<em>N</em>) increased. The crystallite sizes of Ge-I and Ge-III decreased to ∼10 nm for <em>N</em> ≥ 50. The Ge-III phase disappeared and only Ge-I existed after annealing at 573 K. The resistivity of Ge samples decreased from 64 Ω cm to 3.5 Ω cm after compression (<em>N</em> = 0). The resistivity increased to ∼10⁷ Ω cm when increasing <em>N</em> to 100. The decrease in resistivity for <em>N</em> = 0 indicated the introduction of carriers generated by lattice defects. The increase in resistivity with increasing <em>N</em> was due to the refinement of grains as well as to the formation of semiconducting Ge-III. No significant change in resistivity was observed after annealing. These resistivity changes observed in HPT-processed Ge were found to be different from those observed in HPT-processed Si.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115804"},"PeriodicalIF":2.1,"publicationDate":"2024-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129006","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":"High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations","authors":"Abrar Nazir ,&nbsp;Ejaz Ahmad Khera ,&nbsp;Mumtaz Manzoor ,&nbsp;Bandar Ali Al-Asbahi ,&nbsp;Ramesh Sharma","doi":"10.1016/j.ssc.2024.115803","DOIUrl":"10.1016/j.ssc.2024.115803","url":null,"abstract":"<div><div>First-principles computations using the density functional theory are used to explore the structural, opto-electronic, magnetic, and thermoelectric properties of new predicted half-Heusler FeCrS (X = S, Se, and Te) materials. Two methods are used for estimating the correlation-exchange potential: generalized-gradient approximation GGA and modified Becke-Johnson Tb-mBJ. Furthermore, the examined half-Heusler are mechanically stable, and both show negative formation energy, indicating the prospect of synthesis and stabilization. Additionally, the structural characteristics are looked into for nonmagnetic and ferromagnetic states. The electronic band structure reveals that a band gap of 1.12, 0.89, and 0.86 eV has been found for FeCrS, FeCrSe, and FeCrTe, respectively, for the spin-down channel. For each of these alloys, the Curie temperature has also been determined. The optical parameters show that all compounds have absorption in the UV–visible regions, which shows that these materials are good contenders for optoelectronic and solar cell applications. The thermoelectric characteristics are computed against chemical potential. Due to the higher value of Seebeck coefficient, power factor, figure of merit, and electrical conductivity, FeCrTe is the best material for transport applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115803"},"PeriodicalIF":2.1,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129123","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":"Exploring the ionic conductivity of A2Ti2O7 (A = Y and Gd) pyrochlore: Experimental and DFT approach","authors":"Ajayraj A,&nbsp;Navaneeth Kumar B,&nbsp;Upare Vishal Baburao,&nbsp;Amala J,&nbsp;Raghu Raja Pandiyan Kuppusamy,&nbsp;Srinath Suranani,&nbsp;Anjana P. Anantharaman","doi":"10.1016/j.ssc.2024.115795","DOIUrl":"10.1016/j.ssc.2024.115795","url":null,"abstract":"<div><div>This work investigates the structural and electrical properties of titanate pyrochlore materials, GT (Gd₂Ti₂O₇) and YT (Y₂Ti₂O₇), synthesized using the sol-gel method that can be used as solid electrolytes in intermediate temperature solid oxide fuel cells (IT-SOFCs). Both materials were found to have single-phase pyrochlore structures with cubic lattices and Fd-3m space groups after X-ray diffraction analysis. Rietveld refinement revealed that substituting Gd³⁺ with lower ionic radii cation of Y³⁺ reduced lattice constants, lattice volume, and crystallite size, attributed to differences in ionic radius and potential hybridization effects. The oxygen <em>x</em> parameter that decides the disorder in the structure obtained through Rietveld refinement is higher for GT (0.431) than the recommended range of 0.3125–0.375, along with the presence of superstructure peaks confirms the disordered pyrochlore structure in GT sample. Raman spectroscopy has consistent vibrational modes across both samples, while SEM indicated larger particle sizes for YT. X-ray photoelectron spectroscopy (XPS) analysis clarifies higher surface oxygen ratios in YT (67.6 %), which is crucial for oxygen ion transport. The O1s spectra of both samples show O_<em>48f</em> facilitating conductivity and O_<em>8b</em> corresponding to defect sites. Despite YT having higher dislocation density (0.313) and lattice strain (0.0058), GT exhibited lower defect formation energy (−5.82 eV) based on DFT results, favouring oxygen vacancy formation and enhanced ionic conductivity (2.07 × 10⁻³) at 700 °C. The highest ionic conductivity for YT is obtained at 600 °C of 2.33 × 10⁻³ with defect formation energy of −4.96 eV. The findings emphasize the critical role of structural disorder and defect sites in optimizing ionic conductivity.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115795"},"PeriodicalIF":2.1,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128643","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 ferrielectric anthracene-like nanostructure: Monte Carlo study","authors":"N. Saber ,&nbsp;Z. Fadil ,&nbsp;Hussein Sabbah ,&nbsp;R. El Fdil ,&nbsp;Mudassar Shahid ,&nbsp;Seong Cheol Kim ,&nbsp;Chaitany Jayprakash Raorane ,&nbsp;E. Salmani ,&nbsp;A. Mhirech ,&nbsp;B. Kabouchi ,&nbsp;Mohhammad Ramzan","doi":"10.1016/j.ssc.2024.115797","DOIUrl":"10.1016/j.ssc.2024.115797","url":null,"abstract":"<div><div>This study examines the dielectric features of a ferrielectric anthracene-like nanostructure using Monte Carlo simulations. The research identifies how stable spin configurations were influenced by various physical parameters, including external electric fields, crystal fields, and exchange coupling interations. Key findings include a phase transition from ferrielectric to superparaelectric with increasing temperature, and how changes in exchange coupling interations and external electric field affect polarization and dielctric susceptibility. Hysteresis analysis further reveals the impact of temperature and exchange parameters on the loop area and coercive fields. These results enhance understanding of the dielectric behavior in ferrielectric anthracene-like nanostructures and have implications for their use in advanced nanostructre applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115797"},"PeriodicalIF":2.1,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129121","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":"Radiative lifetimes of spatially indirect excitons in type-II InAs/GaAsSb quantum dots","authors":"I. Saïdi,&nbsp;K. Boujdaria","doi":"10.1016/j.ssc.2024.115794","DOIUrl":"10.1016/j.ssc.2024.115794","url":null,"abstract":"<div><div>InAs/GaAsSb quantum dots (QDs) are recognized for their exceptional emission in the near-infrared spectrum, typically ranging from 1.28 to 1.6 <span><math><mrow><mi>μ</mi><mi>m</mi></mrow></math></span>. These nanostructures hold significant promise for applications in fiber-optic communication, medical imaging, and environmental sensing systems. In this work, we theoretically investigated the effect of antimony composition on the emission properties of type-II InAs QDs embedded in GaAsSb barriers. First, we focus on the dependence of strain induced by lattice mismatch on charge carrier confinement profiles in InAs/GaAs<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>/GaAs heterostructures ( <span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>18</mn></mrow></math></span>, 0.24, and 0.28). Second, we discuss the influence of confinement potentials on the spatial distribution of charge carriers. We then calculate the electronic states as a function of antimony composition using an exact numerical diagonalization method. The ground-state exciton binding energy is estimated to be low, around (<span><math><mo>≃</mo></math></span> 4 meV), for type-II QDs. Finally, the predicted values of the ground-state excitonic transition energy and the corresponding radiative lifetime of spatially indirect excitons structures are generally consistent with experimental results.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115794"},"PeriodicalIF":2.1,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129118","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, vibrational, and magnetic study in Mg-doped NiO nanoparticles","authors":"Rajat Kumar Das ,&nbsp;Sasmita Otta ,&nbsp;Jagadish Kumar ,&nbsp;Laxman Kand ,&nbsp;Maheswar Nayak ,&nbsp;Anju Ahlawat ,&nbsp;Bhagaban Kisan","doi":"10.1016/j.ssc.2024.115796","DOIUrl":"10.1016/j.ssc.2024.115796","url":null,"abstract":"<div><div>Undoped and Mg-doped nickel oxide nanopowders of Ni_1-<em>x</em>Mg_<em>x</em>O(<em>x</em> = 0.00, 0.01, 0.02, 0.03, 0.05, and 0.10) were synthesis by the sol-gel method. The prepared samples shows a face-centered cubic structure and the average crystallite size was achieved 10–13 nm using the Williamson-Hall method. At room temperature, 0.56 emu.g⁻¹ of magnetization was observed for Mg-doped <em>x</em> = 0.10 at 1.5 KOe applied field. The band gap value of 4.21 eV was found for <em>x</em> = 0.03 samples from UV visible spectra and decreases with Mg concentration. The O K edge and Ni L_2,3 spectra illustrate the unique changes as a function of Mg-doped NiO from the XAS measurement. The defects were related to nickel vacancies Ni³⁺ and the presence of a hole state in O K edge by doping observed from the XAS analysis. The band 1P (TO + LO)) from the Raman spectra confirmed the increases in crystallinity and the presence of surface state or disorder states with doping leads to show room temperature ferromagnetism and the sample is useful for magneto-optic devices applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115796"},"PeriodicalIF":2.1,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129117","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":"Effect of surface cations on the CO2 capture performance of montmorillonite","authors":"Anton Kasprzhitskii,&nbsp;Georgy Lazorenko","doi":"10.1016/j.ssc.2024.115785","DOIUrl":"10.1016/j.ssc.2024.115785","url":null,"abstract":"<div><div>This study investigated the adsorption of CO₂ on three cation-exchanged montmorillonites (Li-Mt, Na-Mt, K-Mt) using density functional theory (DFT). CO₂ adsorption primarily occurred through electrostatic attraction with the surface cation, decreasing in strength: Li-Mt &gt; Na-Mt &gt; K-Mt. Li-Mt showed the strongest adsorption capacity. Significant charge transfer occurred between the CO₂ molecule and the montmorillonite surface, facilitated by orbital hybridization between CO₂ and surface cations. These interactions formed ionic bonds, stabilizing the adsorbed CO₂. The addition of a water molecule affected the adsorption configurations, bond lengths, and the occupancy of CO₂ on cation-substituted montmorillonite. This computational analysis provided insights into CO₂ capture mechanisms by montmorillonite, highlighting the influence of different surface cations on adsorption efficiency. These findings could inform the design of more effective clay-based materials for carbon capture applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115785"},"PeriodicalIF":2.1,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093357","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":"Theoretical investigation of Sr2TmWO6 (Tm=Cr, Fe, and Co): Analyzing structural, mechanical, optoelectronic and thermoelectric properties for enhanced spintronic and thermoelectric applications","authors":"M. Hamdi Cherif ,&nbsp;L. Beldi ,&nbsp;M. Houari ,&nbsp;B. Bouadjemi ,&nbsp;S. Haid ,&nbsp;M. Matougui ,&nbsp;T. Lantri ,&nbsp;N. Mechehoud ,&nbsp;A. Zitouni ,&nbsp;W. Benstaali ,&nbsp;S. Bentata ,&nbsp;Z. Aziz ,&nbsp;B. Bouhafs","doi":"10.1016/j.ssc.2024.115792","DOIUrl":"10.1016/j.ssc.2024.115792","url":null,"abstract":"<div><div>This study explores the structural, elastic, dynamic, electronic, magnetic, thermal, and optical properties of Sr₂TmWO₆ double perovskites (Tm = Cr, Fe, Co) using Density Functional Theory (DFT) and the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. We applied the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson potential (TB-mBJ) to enhance band gap predictions, in addition to the GGA + <em>U</em> method to address strong electron correlations. The compounds crystallize in a cubic structure (space group <span><math><mrow><mi>F</mi><mi>m</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span>) with negative formation energies, indicating their stability.</div><div>Our results demonstrate the presence of thermodynamically stable cubic phases of Sr₂TmWO₆, all exhibiting significant mechanical and dynamical stability, as confirmed by our evaluations of elastic constants and phonon spectra. The magnetic moments of 2, 3, and 4 <em>μ</em>_B for Sr₂CrWO₆, Sr₂CoWO₆, and Sr₂FeWO₆ respectively, confirm their half-metallic characteristics, making them strong candidates for spintronic applications.</div><div>Furthermore, these compounds show promising optical properties for UV device applications. Their thermoelectric performance is particularly impressive, achieving <em>ZT</em> values close to unity over a wide temperature range, which emphasizes their potential in thermoelectric applications. This comprehensive analysis deepens our understanding of Sr₂TmWO₆ compounds and highlights their importance in advanced materials science, especially in spintronics and thermoelectrics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115792"},"PeriodicalIF":2.1,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129122","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}