Solid State Communications最新文献_第7页

First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application 研究Co2LuY （Y = Zr, Hf）合金的结构、磁电子、弹性、热力学和热电性能的第一性原理计算，用于潜在的工业应用

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-03 DOI: 10.1016/j.ssc.2025.116028

A. El Galta, R. Masrour

{"title":"First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application","authors":"A. El Galta, R. Masrour","doi":"10.1016/j.ssc.2025.116028","DOIUrl":"10.1016/j.ssc.2025.116028","url":null,"abstract":"<div><div>This study investigates the structural, electronic, magnetic, elastic, thermodynamic, and thermoelectric properties of Co<sub>2</sub>LuZr and Co<sub>2</sub>LuHf alloys using first-principles calculations employing a generalized gradient (GGA), GGA + U and modified Becke-Johnson (mBJ) framework. The results reveal that both compounds are stable in their ferromagnetic phase, with electronic and magnetic characteristics typical of ferromagnetic metals. The estimated magnetic moment values for Co<sub>2</sub>LuZr and Co<sub>2</sub>LuHf are 1.36 μ<sub>B</sub> and 1.30 μ<sub>B</sub>, respectively, aligning with theoretical predictions based on the Slater-Pauling rule. The elastic constants (C<sub>11</sub>, C<sub>12</sub>, and C<sub>44</sub>) satisfy the Born-Huang mechanical stability criteria. Derived elasticity parameters indicate that both materials are mechanically stable, exhibit appreciable ductility, and display low elastic anisotropy. Thermodynamic calculations show that the constant-volume heat capacities, vibrational Debye temperatures, and coefficients of thermal expansion of the alloys increase remarkably with increasing temperature. Thermoelectric calculations indicate that Co<sub>2</sub>LuZr exhibits a higher figure of merit (Z<sub>T</sub>) than Co<sub>2</sub>LuHf across the studied temperature range.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116028"},"PeriodicalIF":2.1,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262720","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}

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Advance in antimony triselenide solar cell power conversion by dye sensitized solar cell integration 染料敏化太阳能电池集成转化三硒化锑太阳能电池的研究进展

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-03 DOI: 10.1016/j.ssc.2025.116025

Vikramachari Mudumala, Muni Mounika Parnapalli, Neeraja Adike, Raghavender Mitty

引用次数: 0

Strange electric resistivity and heat capacity of Fe(Mn,Si) compared to Fermi metals and non-metallic solids 与费米金属和非金属固体相比，Fe（Mn,Si）具有奇异的电阻率和热容量

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-02 DOI: 10.1016/j.ssc.2025.115996

Andrew Das Arulsamy , Ragavendran Venkatesan , Jeyanthinath Mayandi

{"title":"Strange electric resistivity and heat capacity of Fe(Mn,Si) compared to Fermi metals and non-metallic solids","authors":"Andrew Das Arulsamy , Ragavendran Venkatesan , Jeyanthinath Mayandi","doi":"10.1016/j.ssc.2025.115996","DOIUrl":"10.1016/j.ssc.2025.115996","url":null,"abstract":"<div><div>We derive the relevant physical mechanisms to capture the electric and thermoelectric properties of pure and doped FeSi supported by numerous experiments. We first evaluate the temperature- and/or pressure-dependent resistivity data of gold, silver, copper, titanium, lithium, graphene, iron, Fe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>C<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>, FeSi and Fe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Mn<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>Si to derive their unequivocal electronic transport phenomena. In doing so, we discovered that the physics of increasing scattering rate for gold is not caused by Kondo effect. We also prove that the diverse electric properties of FeSi are due to Fermi metallic, strange non-metallic and strange metallic phases, where the strange phase obeys Arulsamy fermions. The Fermi metallic phase of FeSi is not related to topological phase, which has been confirmed after exploiting the constant-pressure specific heat capacity data of FeSi and the conductivity data of Mn doped FeSi. Finally, we highlight the temperature—ionization energy phase diagram for FeSi and the possibility to improve the ZT value for the potassium-doped FeSi.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 115996"},"PeriodicalIF":2.1,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195212","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

Density functional theory study of the compositional dependence of finite strain in SnxGe1x alloys on Ge(100) SnxGe1x合金有限应变成分对Ge（100）依赖性的密度泛函理论研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-29 DOI: 10.1016/j.ssc.2025.116021

N. Masoumi, A.V.G. Chizmeshya

引用次数: 0

Temperature–dependent phase behavior and thermal stability of bismuth-doped tungsten trioxide nanowires 掺铋三氧化钨纳米线的温度依赖性相行为和热稳定性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-29 DOI: 10.1016/j.ssc.2025.116010

Antonio Werbeson Miranda , Caique Diego de Abreu Lima , João Victor Barbosa Moura , Alan Silva de Menezes , Clenilton Costa dos Santos , Emerson da Silva do Nascimento , Moisés das Virgens Santana , José Ferreira da Silva Júnior , Paulo de Tarso Cavalcante Freire , Gardênia de Sousa Pinheiro , Cleânio da Luz Lima

{"title":"Temperature–dependent phase behavior and thermal stability of bismuth-doped tungsten trioxide nanowires","authors":"Antonio Werbeson Miranda , Caique Diego de Abreu Lima , João Victor Barbosa Moura , Alan Silva de Menezes , Clenilton Costa dos Santos , Emerson da Silva do Nascimento , Moisés das Virgens Santana , José Ferreira da Silva Júnior , Paulo de Tarso Cavalcante Freire , Gardênia de Sousa Pinheiro , Cleânio da Luz Lima","doi":"10.1016/j.ssc.2025.116010","DOIUrl":"10.1016/j.ssc.2025.116010","url":null,"abstract":"<div><div>This work studies the temperature–dependent behavior of nano-sized pure WO<sub>3</sub> and bismuth-doped with varying molar concentrations of bismuth (0 %, 1 %, and 2 %) synthesized using the hydrothermal method. Scanning Electron Microscopy revealed spindle-like agglomerates on the surface of the samples. X–ray diffraction analysis confirms the synthesized samples' hexagonal phase (h–WO<sub>3</sub>). Raman and Fourier–transform infrared spectroscopy analyses corroborated the X–ray diffraction results and showed variations in peak positions as the dopant concentration increased. Diffuse reflectance spectroscopy analysis demonstrated that the sample WO<sub>3</sub> doped with 1 %Bi exhibited the lowest energy gap value among all the samples. The results Temperature–dependent Raman and X–ray diffraction showed an irreversible phase transition at 713–803 K for pure h–WO<sub>3</sub>. However, this transition did not occur for samples doped with 1 % and 2 % bismuth, Thus, indicating improved thermal stability when Bi ions are introduced into the WO<sub>3</sub> structure. Therefore, shows that these materials can be used application under extreme temperatures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116010"},"PeriodicalIF":2.1,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204598","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

Study of electronics, optoelectronic and thermoelectric aspects of novel Zintl-phase alloys CaCd2X2 (X = P, As, Sb) for solar cells and renewable energy 太阳能电池和可再生能源用新型锌相合金CaCd2X2 （X = P, As, Sb）的电子学、光电和热电学研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-29 DOI: 10.1016/j.ssc.2025.116020

Omar Zayed , Ghulam M. Mustafa , Tariq M. Al-Daraghmeh , Bisma Younas , Norah Algethami , S. Bouzgarrou , Mohd Taukeer Khan , M.S. Al-Buriahi , Q. Mahmood

{"title":"Study of electronics, optoelectronic and thermoelectric aspects of novel Zintl-phase alloys CaCd2X2 (X = P, As, Sb) for solar cells and renewable energy","authors":"Omar Zayed , Ghulam M. Mustafa , Tariq M. Al-Daraghmeh , Bisma Younas , Norah Algethami , S. Bouzgarrou , Mohd Taukeer Khan , M.S. Al-Buriahi , Q. Mahmood","doi":"10.1016/j.ssc.2025.116020","DOIUrl":"10.1016/j.ssc.2025.116020","url":null,"abstract":"<div><div>Zintl phase alloys have emerged as promising candidates for renewable energy applications due to their ultralow lattice thermal conductivity and excellent optoelectronic and thermoelectric properties. This article explores the electronic, optical, and thermoelectric characteristics of CaCd<sub>2</sub>X<sub>2</sub> (X = P, As, Sb) comprehensively by Wien2K and BoltzTraP codes. The phonon dispersion spectra exhibit the absence of negative frequencies, while the formation energy shows negative values, confirming both dynamic and thermodynamic stability. The band structures show the direct band gaps 1.46, 0.87, and 0.50 eV at the Γ-symmetry direction. The electron transition recombination primarily occurs across the Fermi level, attributed to the p states of P, As, and Sb. The optical analysis is described in terms of dielectric constants, absorption, optical loss, and light refraction. The replacement of anions (P, As, Sb) shifts the absorption bands from the visible to the infrared region of the light energy spectrum. Furthermore, thermoelectric analysis reveals ultralow lattice thermal conductivity and a high figure of merit at room temperature, making these materials a distinct class for thermoelectric generators and transport applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116020"},"PeriodicalIF":2.1,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185133","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

Baric dependence of the rhodium melting point in the macro- and nanocrystal state 宏观和纳米晶体状态下铑熔点的压强依赖性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-28 DOI: 10.1016/j.ssc.2025.116014

Mahach N. Magomedov

{"title":"Baric dependence of the rhodium melting point in the macro- and nanocrystal state","authors":"Mahach N. Magomedov","doi":"10.1016/j.ssc.2025.116014","DOIUrl":"10.1016/j.ssc.2025.116014","url":null,"abstract":"<div><div>The equation of state (<em>P</em>) as well as the baric dependences of the elastic modulus, thermal expansion coefficient, and melting temperature for rhodium (Rh) macrocrystal have been calculated by an analytical method using the paired Mie–Lennard-Jones interatomic interaction potential. The results showed good agreement with the data known from the literature. Using the same method, the change in the baric dependences of the melting temperature (<em>T</em><sub><em>m</em></sub>) and its pressure derivative (<em>T</em><sub><em>m</em></sub>′(<em>P</em>) = d<em>T</em><sub><em>m</em></sub>/d<em>P</em>) during the transition from a macrocrystal to a nanocrystal of 306 Rh atoms was studied for the first time. It is shown that at all pressures the <em>T</em><sub><em>m</em></sub>(<em>P</em>, <em>N</em>) function decreases with an isomorphic-isobaric decrease in the number of atoms <em>N</em>. It is shown that the <em>T</em><sub><em>m</em></sub>′(<em>P</em>) value for a nanocrystal of 306 Rh atoms is larger at low pressures and smaller at <em>P</em> > 12.74 GPa than the <em>T</em><sub><em>m</em></sub>′(<em>P</em>) value for a macrocrystal.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116014"},"PeriodicalIF":2.1,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144185132","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

Study of interfacial engineering on exchange bias effect in NiO/CoFe2O4 heterostructures NiO/CoFe2O4异质结构中交换偏置效应的界面工程研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-28 DOI: 10.1016/j.ssc.2025.116019

Ambrish Dwivedi , Sanjay Kumar Upadhyay , Keval Gadani , Anil Awasiya , Sourav Chowdhury , Ratnesh Gupta , Sagar Sen

{"title":"Study of interfacial engineering on exchange bias effect in NiO/CoFe2O4 heterostructures","authors":"Ambrish Dwivedi , Sanjay Kumar Upadhyay , Keval Gadani , Anil Awasiya , Sourav Chowdhury , Ratnesh Gupta , Sagar Sen","doi":"10.1016/j.ssc.2025.116019","DOIUrl":"10.1016/j.ssc.2025.116019","url":null,"abstract":"<div><div>In the present work, the magnetic properties of NiO/CoFe<sub>2</sub>O<sub>4</sub> (CFO) bilayers, grown via pulsed laser deposition on Si (100) substrates, have been investigated. The NiO layer thickness has been varied to explore its effect on the structural, magnetic, and electronic properties of the studied bilayer. Structural characterization of the studied compound has been analyzed using X-ray diffraction, X-ray reflectivity, atomic force microscopy, and Raman spectroscopy. An exchange bias effect has been observed in the studied bilayer, and interestingly, it varies with the thickness of the NiO layer due to the formation of an intermixed layer at the NiO/CFO interface. Furthermore, soft X-ray absorption spectroscopy (SXAS) measurement has also been carried out to study the electronic structure, and the obtained data corroborate well with its structural results. The relationship between the thickness of NiO with exchange bias can be understood through the enhanced interfacial exchange coupling between the CFO and NiO layers.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116019"},"PeriodicalIF":2.1,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167278","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

Sensing properties of SF6 decomposition gas sensor based on Ru modified α-AsP: A DFT study Ru改性α-AsP SF6分解气体传感器传感性能的DFT研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-27 DOI: 10.1016/j.ssc.2025.116017

Dongyue Wu , Weizhan Ding , Ji Li , Linxi Zhou

引用次数: 0

Unlocking the potential of TiB5 monolayer as an appealing anode material for magnesium-ion batteries: A first-principles study 释放TiB5单层作为镁离子电池极具吸引力的负极材料的潜力：第一性原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-05-27 DOI: 10.1016/j.ssc.2025.116018

Ying Lin , Xuechou Zhou , Wenjie Chen

{"title":"Unlocking the potential of TiB5 monolayer as an appealing anode material for magnesium-ion batteries: A first-principles study","authors":"Ying Lin , Xuechou Zhou , Wenjie Chen","doi":"10.1016/j.ssc.2025.116018","DOIUrl":"10.1016/j.ssc.2025.116018","url":null,"abstract":"<div><div>Rechargeable magnesium-ion batteries (MIBs) have garnered extensive consideration as an exceptional alternative to lithium-ion batteries due to their high volumetric capacity, suitable reduction potential, good safety and low production cost; nonetheless, the lack of an outstanding anode material has significantly impeded the advancement of MIBs. Herein, we conducted a comprehensive first-principles calculation to assess the potential of a new-developed TiB<sub>5</sub> monolayer as an anode material for MIBs. The projected band structure and density of states calculations reveal that the resulting TiB<sub>5</sub> anode exhibits an intrinsic metallic behavior, primarily due to the B-band. Moreover, Mg ions are stably adsorbed on the TiB<sub>5</sub> anode surface with an adsorption energy of −2.09 eV and a slightly high diffusion barrier of 1.25 eV. Based on the charge density difference, Bader charge, crystal orbital Hamiltonian population (COHP) and crystal orbital bond index (COBI) calculations, it is found the main interaction between Mg and TiB<sub>5</sub> originates from the ionic Mg-B bonds. Remarkably, the TiB<sub>5</sub> anode demonstrates a high specific capacity of 1577.77 mA h/g, a low average open circuit voltage of 0.22 V and a small lattice expansion of 1.30 %, outperforming many reported 2D anodes. Additionally, the TiB<sub>5</sub> anode possesses excellent thermal stability without any Mg dendrite formation. These exceptional attributes highlight the potential of TiB<sub>5</sub> monolayer as a perspective anode material for MIBs.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"403 ","pages":"Article 116018"},"PeriodicalIF":2.1,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167275","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