Solid State Communications最新文献

{"title":"A first principles study of the oxygen reduction reaction mechanism on porous Ag and Ag-TM nanostructure","authors":"Kejiang Fu ,&nbsp;Jingjing Wu ,&nbsp;Xin Tang","doi":"10.1016/j.ssc.2024.115665","DOIUrl":"10.1016/j.ssc.2024.115665","url":null,"abstract":"<div><p>Porous Ag has good electron conductivity and is one of the typical oxygen reduction reaction(ORR) catalysts. In order to investigate the mechanism of porous Ag for ORR, the relaxed structure and detailed partial density of states are determined using density-functional theory. Among multiple possible active sites, the overpotential of porous Ag is 0.50 V, which is better than that of Ag (111) at 0.62 V. After doping Pt and Pd, the overpotentials are 0.47 V and 0.49 V, respectively. Furthermore, the introduction of a transition metal has led to changes in the charge distribution on the catalyst surface, which has resulted in improved catalytic performance. By investigating the synergistic effects between doped transition metals and ORR intermediates, this can facilitate the development of catalysts with higher activity and better stability.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115665"},"PeriodicalIF":2.1,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142058440","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 structural and dynamic characteristics of supercooled liquid silver under varying hydrostatic pressures: A molecular dynamics investigation","authors":"Tarik EL Hafi ,&nbsp;Hicham Jabraoui ,&nbsp;Omar Bajjou ,&nbsp;M'hammed Mazroui ,&nbsp;Youssef Lachtioui","doi":"10.1016/j.ssc.2024.115664","DOIUrl":"10.1016/j.ssc.2024.115664","url":null,"abstract":"<div><p>This study employs molecular dynamics simulations using the embedded-atom method to investigate the structural and dynamic properties of supercooled liquid silver (Ag) metal under varying external hydrostatic pressures ranging from 0 to 70 GPa. The investigation spans various length scales, analyzing short-to-medium-range order, crystalline order, and fractal dimension to discern patterns that indicate how increased pressure affects atomic arrangements. The results suggest that increased external hydrostatic pressure triggers a shift to more ordered atomic structures characterized by relative atomic positions corresponding to the fcc lattice structure, highlighting the system's heightened sensitivity to pressure conditions. Furthermore, the study reveals pressure-dependent changes in atomic diffusion behavior and shows a reduction in atomic mobility with increasing pressure. In particular, the values of the diffusion coefficient decrease from 3.719 × 10⁻⁸ to 1.564 × 10⁻⁹ cm² s⁻¹ for 0 and 70 GPa, respectively, demonstrating the direct influence of pressure on the dynamics of supercooled liquid Ag metal.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115664"},"PeriodicalIF":2.1,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142076642","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 sintering temperature on multiferroic properties of Mg-doped Bismuth Ferrite","authors":"Priya Prajapati,&nbsp;Kirti Bera,&nbsp;Renuka Pithiya,&nbsp;Devang Pandya,&nbsp;Akshay Lila,&nbsp;Thaker Amisha,&nbsp;Surojit Bera,&nbsp;Jahnviba Zala,&nbsp;Gautam Patadiya,&nbsp;P.V. Kanjariya","doi":"10.1016/j.ssc.2024.115656","DOIUrl":"10.1016/j.ssc.2024.115656","url":null,"abstract":"<div><p>The research findings from a thorough examination of the impact of sintering temperature are presented in this publication on structural, ferroelectric, ferromagnetic and dielectric properties of Mg-doped Bismuth Ferrite. Bi_0.88Mg_0.12FeO₃ (BMFO) was synthesized using a solid-state reaction technique and sintered at three different temperatures: 750 °C, 800 °C and 830 °C. Structural analysis was performed using Rietveld refinement of XRD data, which confirms the presence of perovskite phase with rhombohedral structure in all samples and also changes in lattice parameters that result from sintering temperature changes. The average crystalline size as well as the lattice strain are calculated using the Williamson-Hall method. The loss tangent and dielectric constant have been examined as a function of frequency revealing a considerable improvement in dielectric properties. SEM analysis was performed to identify the microstructural property of the samples. Ferroelectric properties were studied using a P-E loop which confirms the enhancement in the ferroelectric property as sintering temperature increases. The improvement in the multiferroic nature will be discussed in light of the sintering temperature effect on Mg-doped Bismuth Ferrite.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115656"},"PeriodicalIF":2.1,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142012877","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 effect of quantum confinement and the role of electron-phonon interaction on the band gap shrinkage of some II-VI semiconductors","authors":"Akansha Thakur,&nbsp;Niladri Sarkar","doi":"10.1016/j.ssc.2024.115657","DOIUrl":"10.1016/j.ssc.2024.115657","url":null,"abstract":"<div><p>The role of electron-phonon interaction in band gap shrinkage for some II-VI bulk and low-dimensional semiconductors is investigated in this work. The variation of the energy band gap is studied as a function of temperature using Varshni's, Vina's, and Passler's relations. It is observed that the change in the energy band gap is affected due to the quantum confinement as the dimensionality of these semiconductors is decreased.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115657"},"PeriodicalIF":2.1,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142021097","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 evolution of structural defects on the ferromagnetic and electrical properties of laser deposited Indium-doped SnO2 thin films","authors":"Shyamsundar Ghosh","doi":"10.1016/j.ssc.2024.115658","DOIUrl":"10.1016/j.ssc.2024.115658","url":null,"abstract":"<div><p>Impact of non-magnetic cationic-substitution on the evolution of structural defects and correlated ferromagnetic and electrical properties are investigated in series of pulsed laser deposited Sn_1-xIn_xO₂ (0.0 ≤ x ≤ 0.12) thin films. Beyond the nominal doping concentration of 2 at.% (i.e. x &gt; 0.02), Indium (In)-doped SnO₂ film switches to exhibit from n-type to p-type electrical conductivity and simultaneously the magnetization (<em>M</em>_S) as well as the Curie temperature (<em>T</em>_C) of the films increase significantly. Estimated values of ‘<em>M</em>_S’ and ‘<em>T</em>_C’ are found to achieve as large as 15.21 emu/cm³ and 540 K respectively when In-doping concentration approaches towards x = 0.08 and afterwards tend to decrease abruptly. Various spectroscopic techniques including Positron Annihilation Lifetime Spectroscopy (PALS) have detected the existence of Sn vacancy (<em>V</em>_Sn) defects within Sn_1-xIn_xO₂ films arise as the effect of In-substitution at Sn site (<em>In</em>_Sn) under O-rich atmosphere. The estimated positron lifetimes and the increase of line-shape <em>S</em>-parameter confirm the rise of <em>V</em>_<em>Sn</em> defects which serve as the major source of magnetic moments in non-magnetic host SnO₂. Besides, <em>In</em>_Sn defects introduce excess holes within SnO₂ lattice and thereby the magnetic spin-spin RKKY interaction between near-by <em>V</em>_Sn defects are mediated ferromagetically through the localized holes. For x &gt; 0.08, stabilization of various donor-type defects such as Sn interstitial (<em>Sn</em>_i), indium interstitial (<em>In</em>_<em>i</em>) actually compensates the acceptors that leads to reduce the effective hole density consequently diminishing the strength of ferromagnetism within SnO₂. Hence, tuning of such ferromagnetic and semiconducting properties through non-magnetic cationic substitution in transparent conducting oxides can be very promising in the field of next-generation spintronics.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115658"},"PeriodicalIF":2.1,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142012878","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 physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations","authors":"Anjali Kumari ,&nbsp;Jisha Annie Abraham ,&nbsp;Mumtaz Manzoor ,&nbsp;Abhishek Kumar Mishra ,&nbsp;Ayman A. Ghfar ,&nbsp;Yedluri Anil Kumar ,&nbsp;Ramesh Sharma","doi":"10.1016/j.ssc.2024.115654","DOIUrl":"10.1016/j.ssc.2024.115654","url":null,"abstract":"<div><p>Nowadays, double perovskites for renewable energy are emerging materials because of their interesting properties such as simple and stable crystal structure. In our study, we theoretically explored the optoelectronic along with mechanical and thermoelectric characteristics of A₂InAsO₆ (A = Sr, Ba) using density functional theory and semi-classical Boltzmann theory followed by WIEN2k code. The thermodynamic and structural stabilities are determined based on the cohesive energy, enthalpy of formation and tolerance factor. The ductile and brittle behaviour has been checked by Pugh's ratios. The measured values of narrow direct energy band gaps are 0.70 eV for Sr₂InAsO₆, and 0.18 eV for Ba₂InAsO₆ with TB-mBJ approximation. These compositions are potentially used in optoelectronic applications because their electronic characteristics are tuneable. In the energy range 0–12 eV, the compositions under consideration exhibit a single-peaked response while the replacement of cation Sr with Ba caused a shift in optical structures towards lower energies. These compositions are also suitable for thermoelectric systems as they possess high values of the figure of merits at room temperature and the measured values 0.049 eV for Sr₂InAsO₆, and 0.10 eV for Ba₂InSbO₆ are recorded.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115654"},"PeriodicalIF":2.1,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142076651","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":"A DFT study of the CaMg2As2 material for photovoltaic applications","authors":"S. Idrissi ,&nbsp;A. Jabar ,&nbsp;L. Bahmad","doi":"10.1016/j.ssc.2024.115655","DOIUrl":"10.1016/j.ssc.2024.115655","url":null,"abstract":"<div><p>The research focused on investigating the structural, elastic, electronic, optical, and thermoelectric characteristics of the CaMg₂As₂ compound. To inspect these properties, the density functional theory (DFT) method has been applied via the Wien2K code. The electronic analysis revealed that the CaMg₂As₂ compound demonstrates semiconductor behavior with an indirect band gap of 1.781 eV. Additionally, its elastic properties were examined, revealing a 1.980 % AVR, indicating a variation in elasticity depending on the direction of load or stress applied. We have also studied various optical properties of CaMg₂As₂, including the refractive index, extinction coefficient, electron energy loss, dielectric tensor, and optical conductivity. the absorption coefficient value is zero for energy levels below 2.60 eV, meaning there is no energy absorption by the material at lower energy levels. However, as the energy surpasses 2.60 eV, the absorption coefficient increases and shows multiple peaks. This signifies that as the incident radiation's energy increases, the material starts absorbing more energy at specific energy levels. In addition, one significant finding is that the thermal conductivity of the lattice (κ_L) in CaMg₂As₂ decreases exponentially as the temperature rises. This means that as the material gets hotter, its ability to conduct heat becomes less effective. In simple terms, the material becomes less efficient at transferring heat at higher temperatures. These findings suggest that CaMg₂As₂ has potential as a thermoelectric material with interesting properties that deserve further investigation.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115655"},"PeriodicalIF":2.1,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141993430","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":"Enhancement of perpendicular magnetic anisotropy in NiMnSn/Co Heterostructures: Insights from PMOKE measurements","authors":"W. Belkacem ,&nbsp;R. Belhi ,&nbsp;N. Thabet Mliki","doi":"10.1016/j.ssc.2024.115653","DOIUrl":"10.1016/j.ssc.2024.115653","url":null,"abstract":"<div><p>We investigated the magnetic properties of the Heusler alloy NiMnSn grown on thermally oxidized Si (100) by performing magnetic hysteresis measurements using the Polar Magneto-Optical Kerr Effect (PMOKE) technique. For a thickness of 30 nm, the NiMnSn alloy demonstrates out-of-plane magnetic anisotropy. We observed clear exchange bias, which we attribute to the exchange coupling between the spin glass and ferromagnetic phases. Our study also revealed that the growth of a 1 nm thick Heusler alloy NiMnSn layer on a cobalt layer with perpendicular anisotropy enhances the perpendicular magnetic anisotropy. However, we observed an antagonistic effect with thicker Heusler layers, resulting in a loss of perpendicular anisotropy and the appearance of an exchange bias (EB).</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115653"},"PeriodicalIF":2.1,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141998560","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":"First-principles calculations of structural, magneto-electronic, mechanical, optical and thermoelectric properties of novel quaternary Heusler alloys type ZrCoYAs (Y= Fe and Mn)","authors":"O. Baraka ,&nbsp;S. Malki ,&nbsp;L. El farh ,&nbsp;A. Yakoubi ,&nbsp;D. Sébilleau","doi":"10.1016/j.ssc.2024.115651","DOIUrl":"10.1016/j.ssc.2024.115651","url":null,"abstract":"<div><p>To determine the structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of novel quaternary Heusler alloys type ZrCoYAs (Y= Fe and Mn), we used DFT with WIEN2k. Our results showed that the ferromagnetic Y-type-III phase is more stable due to the higher negative values of their formation energy. We calculated and discussed the elastic constants C_ij, which are used to calculate the mechanical properties. The Spin-polarized band structure and DOS calculations using the GGA-PBE and GGA + U approach display a metallic character. However, using the mBJ-GGA-PBE and mBJ-GGA + U approach show a half-metallic character, a semiconductor for the spin-down channel with a direct band gap of 0.61 eV with mBJ-GGA-PBE and 0.74 eV with mBJ-GGA + U for ZrCoMnAs and a direct band gap of 0.43 eV with mBJ-GGA-PBE and indirect band gap with 0.39 eV with mBJ-GGA + U for ZrCoFeAs, in contrast, the spin-up channel is metallic, with 100 % spin polarization and an integer magnetic moment of 1.00 μB for ZrCoMnAs and 2.00 μB for ZrCoFeAs, obeying the Slater-Pauling rule. The estimated Curie temperatures of ZrCoMnAs and ZrCoFeAs are 204 K using the new model, 421 K using MFA, and 385 K using the new model, 1627 K using MFA, respectively. As exchange-correlation potential, MBJ and MBJ + U provide a better description of the electronic and magnetic properties of ZrCoMnAs and ZrCoFeAs compounds. Important optical properties such as dielectric function, absorption coefficient, refractive index, optical conductivity, reflectivity, and electron energy loss function are calculated in the infrared, visible, and ultraviolet range. The static dielectric function suggests that ZrCoMnAs possesses greater polarizability. Both alloys exhibit similar behavior in the far ultraviolet region range and reach a maximum absorption in the ultraviolet range. The half-metallic character of both alloys is revealed from the reflectivity at zero frequency. The calculation of the thermoelectric properties shows positive Seebeck coefficients, indicating that these Heuslers are p-type. Furthermore, the highest power factor is observed at a temperature of 1400 K. The maximum value of ZT is ∼1.1 at 1400 K for ZrCoFeAs and ZrCoMnAs. These studies show that these alloys may have potential applications in the thermoelectric applications.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115651"},"PeriodicalIF":2.1,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142076643","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 pressure on the different physical features of lead-free double perovskite materials K2SnX6 (X = Cl, and Br): DFT replication","authors":"Md. Shahidul Islam,&nbsp;Md. Atikur Rahman,&nbsp;M.S. Ali","doi":"10.1016/j.ssc.2024.115652","DOIUrl":"10.1016/j.ssc.2024.115652","url":null,"abstract":"<div><p>The influence of pressure (0–12 GPa) on several physical features of perovskite materials K₂SnX₆ (X = Cl, and Br) has been executed through DFT replication coded with CASTEP. Very close relation is noticed concerning the studied and synthesized lattice parameters. The studied compounds are mechanically stable under pressure according to Born's stability criteria. The Pugh's and Poisson's ratios indicate the brittle nature K₂SnCl₆ at 0 GPa and ductile nature at above 2 GPa. On the other hand, the phase K₂SnBr₆ exhibits ductile in nature at 0 GPa to high pressure. The increasing behaviors of machinable index with increasing pressure making these materials effectively useable in industrial applications. The determined Vickers hardness (<em>H</em>_v) values at several pressures of both the phases did not exceed 8 GPa which enables them to be more machinable and damage-tolerant. The decrease of band gap with increasing pressure ensures the probable application of these materials in optoelectronic devices. The bond length decreases with increasing pressure and consequently materials become harder. As the static dielectric constant of K₂SnBr₆ is higher than K₂SnCl₆, hence K₂SnBr₆ is more suitable for optoelectronic device applications. In the ultraviolet region, both the materials show their intense peak of absorption and conductivity. Both the studied compounds processes very low thermal conductivity in the entire pressure ranges comparing to the well-known thermal barrier coating (TBC) materials ABO₃ which confirming their better uses in industry as TBC materials. Having very high melting temperature at high pressure these compounds are suitable for high-temperature application purposes.</p></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"392 ","pages":"Article 115652"},"PeriodicalIF":2.1,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141978677","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}