Solid State Communications最新文献

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A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-03-03 DOI: 10.1016/j.ssc.2025.115896

Abrar Nazir , Ejaz Ahmad Khera , Mumtaz Manzoor , Ramesh Sharma , Faiza Benabdallah , Refka Ghodhbani

The structural, mechanical, optoelectronic and thermoelectric characteristics of half-Heusler NaZnX (X = N, P) compounds has been explored by utilizing density functional theory. The FP-LAPW system as applied in the WIEN2k code has been used with the exchange-correlation functional of Perdew Burke and Ernzerhof (PBE) and TB-mBJ. The formation and cohesive energy confirms the structural stability and mechanical parameters shows the ductile nature of studied materials. The calculated band structure results show direct band gap along “Γ” of 0.94 eV and 1.60 eV for NaZnN and NaZnP composites, respectively by employing mBJ-GGA potential. Additionally, the study of optical characteristics has involved examining the changes in several parameters as a function of photon energy over a broad range of 0–12 eV. The computed optical parameters showed that NaZnP is best material due to higher value of optical conductivity, dielectric function and higher refractive index. The predicted transport parameters, such as thermal conductivity, power factor, and electrical conductivity, are ideal for thermoelectric gadgets because they tend to rise with temperature. Slack's model is used to compare the temperature-dependent κ_l of hH NaZnX (X = N and P). The BoltzTrap code which is based on the semi-classical Boltzmann Transport theory incorporating the rigid band and constant relaxation time approximation are used. Based on estimated energy band structures, the optical spectra's peaks' origins are found. In the UV field, significant absorption has been expected by this work.

{"title":"A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications","authors":"Abrar Nazir , Ejaz Ahmad Khera , Mumtaz Manzoor , Ramesh Sharma , Faiza Benabdallah , Refka Ghodhbani","doi":"10.1016/j.ssc.2025.115896","DOIUrl":"10.1016/j.ssc.2025.115896","url":null,"abstract":"<div><div>The structural, mechanical, optoelectronic and thermoelectric characteristics of half-Heusler NaZnX (X = N, P) compounds has been explored by utilizing density functional theory. The FP-LAPW system as applied in the WIEN2k code has been used with the exchange-correlation functional of Perdew Burke and Ernzerhof (PBE) and TB-mBJ. The formation and cohesive energy confirms the structural stability and mechanical parameters shows the ductile nature of studied materials. The calculated band structure results show direct band gap along “Γ” of 0.94 eV and 1.60 eV for NaZnN and NaZnP composites, respectively by employing mBJ-GGA potential. Additionally, the study of optical characteristics has involved examining the changes in several parameters as a function of photon energy over a broad range of 0–12 eV. The computed optical parameters showed that NaZnP is best material due to higher value of optical conductivity, dielectric function and higher refractive index. The predicted transport parameters, such as thermal conductivity, power factor, and electrical conductivity, are ideal for thermoelectric gadgets because they tend to rise with temperature. Slack's model is used to compare the temperature-dependent κ<sub>l</sub> of hH NaZnX (X = N and P). The BoltzTrap code which is based on the semi-classical Boltzmann Transport theory incorporating the rigid band and constant relaxation time approximation are used. Based on estimated energy band structures, the optical spectra's peaks' origins are found. In the UV field, significant absorption has been expected by this work.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"400 ","pages":"Article 115896"},"PeriodicalIF":2.1,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548563","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}

引用次数: 0

Quantum spin-valley effect: Dynamical polarization and optical properties of silicene

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-03-01 DOI: 10.1016/j.ssc.2025.115882

Le Van Tan

We present a theoretical realization of the dynamical polarization and optical absorption coefficient of the semiconductor silicene under the influence of a perpendicular electric field. Using Green’s function theory, we derive the dynamical polarization function and, through the Ehrenreich–Cohen model, we obtain the dynamical dielectric function when a perpendicular electric field is applied to the system. Our analytical calculations reveal that silicene has a small energy gap, which can be controlled by the perpendicular electric field. We find that there is a significant difference in the spin-valley polarization of the polarization function for the spin-up and spin-down states. In particular, the optical absorption results show that the absorption of silicene is low, around 50 meV, and the external electric field and temperature play a crucial role in determining the optical absorption peaks. Compared with ab initio calculations, we discuss the validity of the methods used in the literature. The detailed results of the dynamical polarization function and the spin-valley optical absorption coefficient of silicene are presented.

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引用次数: 0

Crystallographic and photoluminescent features of Dy3+- activated Ca8ZnBi(VO4)7 nanosample produced by combustion for use in advanced solid - state lighting and latent fingerprinting applications

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-03-01 DOI: 10.1016/j.ssc.2025.115891

Neeraj Sehrawat , Poonam Devi , Hina Dalal , Diksha Solanki , Ojas Garg , Neelam Kumari , R. Punia , Sapana Garg

Synthesis of trivalent dysprosium (Dy³⁺) ions activated nanocrystalline vanadate based Ca₈ZnBi(VO₄)₇ phosphor was done using the solution combustion method. Using Rietveld refinement and x-ray diffraction profiles, the trigonal phase of the constructed series with the R3c (161) space group was verified. The PL emission spectrum reveals two different bands at 485 and 575 nm. The bright blue emission peak at 485 nm is attributed to the ⁴F_9/2 → ⁶H_15/2 hypersensitive transition of Dy³⁺ ions. Electron microscopy techniques, TEM and SEM, were exercised to analyze the structural characteristics. Energy dispersive X-ray analysis (EDAX), was utilized to compute the elemental composition. The host and optimal nanopowder had a band gap of 3.18 eV and 3.16 eV. The optimal nanomaterial has a decay time of 0.7470 ms, quantum efficiency of 64.80 %, and non-radiative rates of 471.1 s⁻¹. The colorimetric quantities with color coordinates (0.3167, 0.3349), and correlated color temperature (6257 K), indicate that it emits cool white light and can be used in outdoor lighting devices such as white LEDs and making it ideal for latent fingerprint (LFP) development.

{"title":"Crystallographic and photoluminescent features of Dy3+- activated Ca8ZnBi(VO4)7 nanosample produced by combustion for use in advanced solid - state lighting and latent fingerprinting applications","authors":"Neeraj Sehrawat , Poonam Devi , Hina Dalal , Diksha Solanki , Ojas Garg , Neelam Kumari , R. Punia , Sapana Garg","doi":"10.1016/j.ssc.2025.115891","DOIUrl":"10.1016/j.ssc.2025.115891","url":null,"abstract":"<div><div>Synthesis of trivalent dysprosium (Dy<sup>3+</sup>) ions activated nanocrystalline vanadate based Ca<sub>8</sub>ZnBi(VO<sub>4</sub>)<sub>7</sub> phosphor was done using the solution combustion method. Using Rietveld refinement and <em>x</em>-ray diffraction profiles, the trigonal phase of the constructed series with the <em>R</em>3<em>c</em> (161) space group was verified. The PL emission spectrum reveals two different bands at 485 and 575 nm. The bright blue emission peak at 485 nm is attributed to the <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>15/2</sub> hypersensitive transition of Dy<sup>3+</sup> ions. Electron microscopy techniques, TEM and SEM, were exercised to analyze the structural characteristics. Energy dispersive X-ray analysis (EDAX), was utilized to compute the elemental composition. The host and optimal nanopowder had a band gap of 3.18 eV and 3.16 eV. The optimal nanomaterial has a decay time of 0.7470 ms, quantum efficiency of 64.80 %, and non-radiative rates of 471.1 s<sup>−1</sup>. The colorimetric quantities with color coordinates (0.3167, 0.3349), and correlated color temperature (6257 K), indicate that it emits cool white light and can be used in outdoor lighting devices such as white LEDs and making it ideal for latent fingerprint (LFP) development.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115891"},"PeriodicalIF":2.1,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548801","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}

引用次数: 0

Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-28 DOI: 10.1016/j.ssc.2025.115893

Ibrahim Bziz , El Houssine Atmani , Adil Es-Smairi , Nejma Fazouan , A. Yvaz , D.P. Rai

In this paper, we have implemented a DFT based Wien2k code to investigate the optoelectronic properties of different CdS multilayers ranging from 1 to 6 stacked layers. The structural properties of CdS multilayers optimized using the GGA-PBEsol approximation show that the different stacked layers are mechanically stable. The optoelectronic properties of CdS multilayers require calculations by the TB-mBJ approach to obtain satisfactory results. Our computational results obtained for the energy band structures show that the gap energy of the first three stacked layers exhibits large gap energy in comparison with the bulk and decreases as well as the stacked layers number increases. Reflectivity and absorption coefficient increase as the number of stacked layers increases, while transmittance decreases. We also note that the first three stacked layers have higher transmittance in the visible range than the bulk. This work proves that nanostructuring by a gradual transition from 3D to 2D structures offers a marked improvement in optoelectronic properties and provides a way to tune the physical properties of the CdS multilayer structure by varying the number of stacked layers. Thus, stacked layers could provide promising efficiency when used as a buffer layer for heterojunction solar cells.

{"title":"Effects of multilayer stacking on the physical properties of 2D CdS using the DFT method","authors":"Ibrahim Bziz , El Houssine Atmani , Adil Es-Smairi , Nejma Fazouan , A. Yvaz , D.P. Rai","doi":"10.1016/j.ssc.2025.115893","DOIUrl":"10.1016/j.ssc.2025.115893","url":null,"abstract":"<div><div>In this paper, we have implemented a DFT based Wien2k code to investigate the optoelectronic properties of different CdS multilayers ranging from 1 to 6 stacked layers. The structural properties of CdS multilayers optimized using the GGA-PBEsol approximation show that the different stacked layers are mechanically stable. The optoelectronic properties of CdS multilayers require calculations by the TB-mBJ approach to obtain satisfactory results. Our computational results obtained for the energy band structures show that the gap energy of the first three stacked layers exhibits large gap energy in comparison with the bulk and decreases as well as the stacked layers number increases. Reflectivity and absorption coefficient increase as the number of stacked layers increases, while transmittance decreases. We also note that the first three stacked layers have higher transmittance in the visible range than the bulk. This work proves that nanostructuring by a gradual transition from 3D to 2D structures offers a marked improvement in optoelectronic properties and provides a way to tune the physical properties of the CdS multilayer structure by varying the number of stacked layers. Thus, stacked layers could provide promising efficiency when used as a buffer layer for heterojunction solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115893"},"PeriodicalIF":2.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529319","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}

引用次数: 0

Exploring the electronic structures and mechanical properties of (TiZrHfNbTa)C1-xNx high-entropy carbonitrides from first-principles calculations

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-26 DOI: 10.1016/j.ssc.2025.115890

Hongshu Jin , Zhiying Lv , Fanyong Zhang , Senlong He , Ying Luo , Liangquan Wang , Fuxing Yin

In this study, the effects of different N contents on the mechanical and electronic properties of (TiZrHfNbTa)C_1-xN_x high-entropy carbonitrides were studied by density functional theory. The special quasi-random structure (SQS) method was employed to construct the cell structures. Results indicated that high-entropy alloys exhibited excellent mechanical properties due to their inherent lattice distortion effect. The introduction of the N element reduced the hardness, and the fracture toughness decreased first and then increased. In the (TiZrHfNbTa)CN system, the maximum hardness of 25.47 GPa was observed at (TiZrHfNbTa)C_0.72N_0.28 composition. The highest fracture toughness of 3.534 MPa m^1/2 was achieved at the composition of (TiZrHfNbTa)C_0.75N_0.25. Additionally, electron localization function (ELF) and differential charge density (DCD) analyses reveal that the addition of N weakens the bonding strength between metal and nonmetal atoms. The Debye temperature of (TiZrHfNbTa)CN drops as the N content goes up, HTC_0.59N_0.41 has a Debye temperature peaking after 1500 K, higher than that of HTC.

本研究通过密度泛函理论研究了不同 N 含量对 (TiZrHfNbTa)C1-xNx 高熵碳氮化物的机械和电子特性的影响。采用特殊准随机结构（SQS）方法构建了晶胞结构。结果表明，高熵合金因其固有的晶格畸变效应而表现出优异的机械性能。N 元素的引入降低了硬度，断裂韧性先降后升。在 (TiZrHfNbTa)CN 体系中，(TiZrHfNbTa)C0.72N0.28 成分的硬度最高，达到 25.47 GPa。成分为 (TiZrHfNbTa)C0.75N0.25 时的断裂韧性最高，为 3.534 MPa m1/2。此外，电子定位功能（ELF）和差分电荷密度（DCD）分析表明，N 的加入削弱了金属和非金属原子之间的结合强度。随着 N 含量的增加，(TiZrHfNbTa)CN 的 Debye 温度下降，HTC0.59N0.41 的 Debye 温度在 1500 K 后达到峰值，高于 HTC。

{"title":"Exploring the electronic structures and mechanical properties of (TiZrHfNbTa)C1-xNx high-entropy carbonitrides from first-principles calculations","authors":"Hongshu Jin , Zhiying Lv , Fanyong Zhang , Senlong He , Ying Luo , Liangquan Wang , Fuxing Yin","doi":"10.1016/j.ssc.2025.115890","DOIUrl":"10.1016/j.ssc.2025.115890","url":null,"abstract":"<div><div>In this study, the effects of different N contents on the mechanical and electronic properties of (TiZrHfNbTa)C<sub>1-x</sub>N<sub>x</sub> high-entropy carbonitrides were studied by density functional theory. The special quasi-random structure (SQS) method was employed to construct the cell structures. Results indicated that high-entropy alloys exhibited excellent mechanical properties due to their inherent lattice distortion effect. The introduction of the N element reduced the hardness, and the fracture toughness decreased first and then increased. In the (TiZrHfNbTa)CN system, the maximum hardness of 25.47 GPa was observed at (TiZrHfNbTa)C<sub>0.72</sub>N<sub>0.28</sub> composition. The highest fracture toughness of 3.534 MPa m<sup>1/2</sup> was achieved at the composition of (TiZrHfNbTa)C<sub>0.75</sub>N<sub>0.25</sub>. Additionally, electron localization function (ELF) and differential charge density (DCD) analyses reveal that the addition of N weakens the bonding strength between metal and nonmetal atoms. The Debye temperature of (TiZrHfNbTa)CN drops as the N content goes up, HTC<sub>0.59</sub>N<sub>0.41</sub> has a Debye temperature peaking after 1500 K, higher than that of HTC.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115890"},"PeriodicalIF":2.1,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527538","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}

引用次数: 0

Efficiency enhancement via novel lead-free inorganic CsSnBr3/Cs3Bi2I9 heterojunction absorber layer in perovskite solar cell

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-25 DOI: 10.1016/j.ssc.2025.115888

V. Krishnapressad , Soumya Sundar Parui , R. Ramesh Babu

In this work, we introduce a novel simulation approach that leverages the potential of a lead-free CsSnBr₃/Cs₃Bi₂I₉ perovskite heterojunction as the absorber layer, integrated into a high-performance all-inorganic device architecture consisting of FTO/TiO₂/Absorber/CuSCN/Au. This approach aims to extend the absorption range of the solar spectrum. It allows for comparing single-junction devices with Cs₃Bi₂I₉ as the absorber layer, helping to assess improvements in photovoltaic parameters. When the device utilizing Cs₃Bi₂I₉ as the absorber layer was simulated under constant parameters, it demonstrated impressive performance metrics, achieving an open-circuit voltage of 1.33 V, a short-circuit current density of 11.56 mA/cm², a fill factor of 61.12 %, and a power conversion efficiency of 9.42 %. In contrast, when the heterojunction CsSnBr₃/Cs₃Bi₂I₉ absorber layer was used, a notable improvement in photovoltaic parameters was observed, with a V_OC of 1.32 V, J_SC of 19.76 mA/cm², and FF of 68.2 %, resulting in a PCE of 17.81 %. This indicates a significant enhancement in the performance of solar cell devices. We also investigated the combined effects of the thickness of the bi-absorber layer and defect density using contour plots. The defects at the CsSnBr₃/Cs₃Bi₂I₉ interface, series and shunt resistance, capacitance and Mott-Schottky behaviour, charge generation and recombination, and temperature were studied to understand the impact of these parameters on perovskite solar cells device performance. Overall, this work explores the advantages of the CsSnBr₃/Cs₃Bi₂I₉ heterojunction absorber layer approach, which opens new pathways for researchers to improve the performance of inorganic PSCs.

{"title":"Efficiency enhancement via novel lead-free inorganic CsSnBr3/Cs3Bi2I9 heterojunction absorber layer in perovskite solar cell","authors":"V. Krishnapressad , Soumya Sundar Parui , R. Ramesh Babu","doi":"10.1016/j.ssc.2025.115888","DOIUrl":"10.1016/j.ssc.2025.115888","url":null,"abstract":"<div><div>In this work, we introduce a novel simulation approach that leverages the potential of a lead-free CsSnBr<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> perovskite heterojunction as the absorber layer, integrated into a high-performance all-inorganic device architecture consisting of FTO/TiO<sub>2</sub>/Absorber/CuSCN/Au. This approach aims to extend the absorption range of the solar spectrum. It allows for comparing single-junction devices with Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> as the absorber layer, helping to assess improvements in photovoltaic parameters. When the device utilizing Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> as the absorber layer was simulated under constant parameters, it demonstrated impressive performance metrics, achieving an open-circuit voltage of 1.33 V, a short-circuit current density of 11.56 mA/cm<sup>2</sup>, a fill factor of 61.12 %, and a power conversion efficiency of 9.42 %. In contrast, when the heterojunction CsSnBr<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> absorber layer was used, a notable improvement in photovoltaic parameters was observed, with a V<sub>OC</sub> of 1.32 V, J<sub>SC</sub> of 19.76 mA/cm<sup>2</sup>, and FF of 68.2 %, resulting in a PCE of 17.81 %. This indicates a significant enhancement in the performance of solar cell devices. We also investigated the combined effects of the thickness of the bi-absorber layer and defect density using contour plots. The defects at the CsSnBr<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> interface, series and shunt resistance, capacitance and Mott-Schottky behaviour, charge generation and recombination, and temperature were studied to understand the impact of these parameters on perovskite solar cells device performance. Overall, this work explores the advantages of the CsSnBr<sub>3</sub>/Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> heterojunction absorber layer approach, which opens new pathways for researchers to improve the performance of inorganic PSCs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115888"},"PeriodicalIF":2.1,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512017","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}

引用次数: 0

Plasma chemical synthesis of magnetic Fe2O3-Ni-Cr layered double hydroxide composites for environmental applications

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-25 DOI: 10.1016/j.ssc.2025.115886

Anna Khlyustova , Nikolay Sirotkin , Michail Shipko , Zamir Kalazhokov , Hamidbi Kalazhokov , Michail Stepovich , Elena Savchenko , Alexander Agafonov

The composites based on Ni-Cr layered double hydroxides decorated with Fe₂O₃ obtained through underwater pulsed plasma without the use of chemical precursors, were evaluated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), thermogravimetric analysis (TG), and vibrating sample magnetometry (VSM). In this process, the electrode materials (Fe and NiCr wires) serve as precursors for the resulting composite. XRD, XPS, and energy-dispersive spectroscopy (EDS) data indicated that Ni-Cr layered double hydroxides with iron oxide impurities are formed under underwater plasma conditions. Thermal studies demonstrated that the resulting composites exhibit thermal stability. The content of iron oxides within the composite influences their magnetic properties. The kinetic sorption of tetracycline from aqueous solution as well as its release showed that the obtained composites can be used as efficient adsorbents for the environmental applications. The presence of magnetic particles (Fe₂O₃) facilitates the easy removal of the sorbent.

{"title":"Plasma chemical synthesis of magnetic Fe2O3-Ni-Cr layered double hydroxide composites for environmental applications","authors":"Anna Khlyustova , Nikolay Sirotkin , Michail Shipko , Zamir Kalazhokov , Hamidbi Kalazhokov , Michail Stepovich , Elena Savchenko , Alexander Agafonov","doi":"10.1016/j.ssc.2025.115886","DOIUrl":"10.1016/j.ssc.2025.115886","url":null,"abstract":"<div><div>The composites based on Ni-Cr layered double hydroxides decorated with Fe<sub>2</sub>O<sub>3</sub> obtained through underwater pulsed plasma without the use of chemical precursors, were evaluated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), thermogravimetric analysis (TG), and vibrating sample magnetometry (VSM). In this process, the electrode materials (Fe and NiCr wires) serve as precursors for the resulting composite. XRD, XPS, and energy-dispersive spectroscopy (EDS) data indicated that Ni-Cr layered double hydroxides with iron oxide impurities are formed under underwater plasma conditions. Thermal studies demonstrated that the resulting composites exhibit thermal stability. The content of iron oxides within the composite influences their magnetic properties. The kinetic sorption of tetracycline from aqueous solution as well as its release showed that the obtained composites can be used as efficient adsorbents for the environmental applications. The presence of magnetic particles (Fe<sub>2</sub>O<sub>3</sub>) facilitates the easy removal of the sorbent.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115886"},"PeriodicalIF":2.1,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509147","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}

引用次数: 0

Influence of cooling rate and pressure on the structural and mechanical properties of iron monatomic metallic glasses: Insights from molecular dynamics simulations

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-22 DOI: 10.1016/j.ssc.2025.115883

Soufiane Assouli , Tarik El Hafi , Abdelaziz El Kharraz , Omar Bajjou , Youssef Lachtioui

This study investigates the mechanical and structural properties of monoatomic iron metallic glasses under various cooling rates and pressures using a molecular dynamics simulation combined with the Embedded Atom Method potential. By examining the glass transition temperature (T_g), radial distribution function, and Voronoi polyhedra analysis, we elucidated the influence of cooling rates (5 × 10¹² - 5 × 10¹³ K/s) and pressures (0–10 GPa) on the formation and stability of the amorphous structure. Our results demonstrate that higher cooling rates and pressures lead to increased T_g, enhanced atomic packing density, and more pronounced short-range order. Mechanical tensile tests reveal that ultimate strength decreases with increasing cooling rates, while elastic modulus shows a complex dependency on both cooling rate and pressure. The findings provide insights into optimizing the mechanical properties of bulk metallic glasses through controlled cooling and pressure application.

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引用次数: 0

Ultra-wideband and multi-frequency switchable terahertz absorber based on vanadium dioxide

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-21 DOI: 10.1016/j.ssc.2025.115884

Nan Liu , Zhen Cui , Shuang Zhang , Lu Wang

In this paper, we present the design of a switchable terahertz absorber utilizing vanadium dioxide. The switching from ultra-wideband absorption to multi-frequency absorption is achieved by adjusting the conductivity of vanadium dioxide via temperature control. Specifically, when the conductivity of vanadium dioxide reaches 2 × 10⁵ S/m, the absorber demonstrates an absorption bandwidth of 5.4 THz, attaining an absorption rate of 90 % within the frequency range of 3.9–9.3 THz. Conversely, at a conductivity level of 20 S/m, the absorber exhibits multi-frequency absorption characteristics, revealing four distinct absorption peaks, all surpassing 90 % absorption rate, located at frequencies of 3.94 THz, 7.06 THz, 7.7 THz, and 9.16 THz, respectively. To elucidate the underlying physical mechanisms governing these two distinct absorption modes, we utilize the impedance matching theory and conduct an analysis of the distribution of electric field energy. Furthermore, the absorber exhibits polarization insensitivity and maintains effective performance across a broad spectrum of incident angles, ranging from 0 to 80°. The designed absorber holds significant potential for application in terahertz imaging, sensor technology, communications, and the optoelectronic industry.

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引用次数: 0

First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-02-21 DOI: 10.1016/j.ssc.2025.115878

B. Syad , A. Samih , A. Ben Zoubir , M. Es-Semyhy , R. El Fdil , E. Salmani , Z. Fadil , Fohad Mabood Husain , Chaitany Jayprakash Raorane

The present study undertook an examination of the diverse characteristics of the Half-Heusler KVTe alloy, encompassing its electronic, elastic, thermoelectric, mechanical, magnetic, and structural characteristics. In this investigation, the Density Functional Theory (DFT) was utilized, employing the GGA-PBE approximation. The findings of the analysis indicated that KVTe exhibited the greatest stability in the ferromagnetic (FM) configuration. An analysis of the density of states indicates that KVTe exhibits half-metallic behavior, suggesting its potential utility in spintronic applications. Moreover, a detailed examination of the elastic characteristics and mechanical response of the alloy indicates that KVTe exhibits robust mechanical stability. Finally, the results indicated that this material could be utilized in heat dissipation devices due to its promising thermoelectric properties with low Seebeck coefficient and high thermal conductivity.

本研究考察了半休斯勒 KVTe 合金的各种特性，包括其电子、弹性、热电、机械、磁性和结构特性。在这项研究中，使用了密度泛函理论（DFT），并采用了 GGA-PBE 近似方法。分析结果表明，KVTe 在铁磁（FM）构型中表现出最大的稳定性。对状态密度的分析表明，KVTe 具有半金属特性，这表明它在自旋电子应用中具有潜在的实用性。此外，对合金弹性特性和机械响应的详细研究表明，KVTe 具有强大的机械稳定性。最后，研究结果表明，这种材料具有低塞贝克系数和高热导率等良好的热电特性，可用于散热装置。

引用次数: 0

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