Solid State Communications最新文献

{"title":"Investigating the multifaceted properties of K and Rb-based halide double perovskites via density functional theory","authors":"Kailash Rangar ,&nbsp;Kamal Nayan Sharma ,&nbsp;Kishor Kumar ,&nbsp;Amit Soni ,&nbsp;Jagrati Sahariya","doi":"10.1016/j.ssc.2024.115809","DOIUrl":"10.1016/j.ssc.2024.115809","url":null,"abstract":"<div><div>We present structural, electronic, optical, and thermoelectric properties of A₂TlSbX₆ (A = K, Rb; X = Cl, Br) compounds using density functional theory. The calculated electronic structure demonstrates a direct band gap within 1.82–2.76 eV energy range for A₂TlSbX₆ compounds. The optical characteristics of A₂TlSbX₆, including dielectric function, absorption coefficient, refractive index, and reflectivity spectra, indicate their strong light absorption abilities. We have also assessed the thermoelectric performance of these double perovskites, by investigating Seebeck coefficient, electrical conductivity, power factor and specific heat. These perovskites exhibit outstanding thermoelectric performance, attributed to their elevated Seebeck coefficient, electrical conductivity and power factor. At room temperature, Rb₂TlSbBr₆ exhibits the highest Seebeck coefficient, reaching 254 μV/K, while Rb₂TlSbCl₆ achieves the maximum power factor, recorded as 1.55 × 10¹⁰ W/ms·K². Our study reveals that changing the alkali atom at their 'A' site in A₂TlSbX₆ (A = K, Rb; X = Cl, Br) results in only minor variations in the properties studied. However, significant changes are observed when the halide at the 'X' site is substituted. Specifically, replacing Cl with Br in A₂TlSbX₆ perovskites leads to an increased lattice constant, a decreased band gap, and a shift in the absorption spectra towards low energy regions in the infrared spectrum. The appropriate energy band gaps, excellent light absorption capabilities, and outstanding thermoelectric properties render these materials highly potential candidate for optoelectronic and thermoelectric applications in future.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115809"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129035","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 room temperature ferromagnetism in WO3 thin films on low-cost Si wafers","authors":"Nguyen Sy Pham,&nbsp;Nguyen Hoa Hong","doi":"10.1016/j.ssc.2024.115807","DOIUrl":"10.1016/j.ssc.2024.115807","url":null,"abstract":"<div><div>Advancements in room temperature ferromagnetic semiconductors boost the possibility of next generation spintronics. It is quite challenging to achieve the room temperature ferromagnetism which is compatible with promising prospect for application of spintronic devices. Room temperature ferromagnetism can be obtained by introducing vacancies into semiconductor oxides. Therefore, synergetic effects between substrate temperature and Ar:O₂ ratio during thin film growth are expected to play important roles in inducing ferromagnetism (FM). Herein, we have investigated the influence of these parameters on room temperature FM of WO₃ thin films on low-cost Si wafers. Based on the results, there are three possible conclusions: (1) the major effect of temperature and Ar:O₂ ratios on structural composition of WO₃ during fabrication process, (2) structural phase of WO₃ has a significant influence on RT-FM, and (3) the crucial role of oxygen vacancies in RT-FM of WO₃. This study may pave the way for understanding the mechanism of room temperature FM in WO₃ thin films and innovating future technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115807"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129009","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":"Spatial evolution of the electronic states near a domain wall on different stacking surfaces in 1T-TaS2","authors":"Yuto Nakashima ,&nbsp;Atsushi Nomura ,&nbsp;Hideaki Sakata","doi":"10.1016/j.ssc.2024.115810","DOIUrl":"10.1016/j.ssc.2024.115810","url":null,"abstract":"<div><div>1<em>T</em>-TaS₂ is a quasi-two-dimensional layered material that exhibits two distinct insulating surfaces with varying energy gaps at low temperature. The cause of these different insulating states has been investigated in the context of a band-insulating state resulting from the dimerization of a commensurate charge-density wave or a Mott-insulating state, in literatures. To elucidate the characteristics of these two insulating states, we observed the spatial evolution of the electric states near a domain wall on both surfaces of V-substituted 1<em>T</em>-TaS₂ by scanning tunneling microscopy and scanning tunneling spectroscopy. On both surfaces, we observed the collapse of gap structures, accompanied by the emergence of in-gap states at the domain wall. We found that the decay lengths of these in-gap states varied depending on the surface type. The short decay length observed on the small-gap surface is in good agreement of the first principles calculation.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115810"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129010","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":"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}