Solid State Sciences最新文献

{"title":"Anomalous lattice specific heat and rattling phonon modes in quadruple perovskites","authors":"Valentin Yu. Irkhin ,&nbsp;Zhehong Liu ,&nbsp;Danil A. Myakotnikov ,&nbsp;Evgenia V. Komleva ,&nbsp;Youwen Long ,&nbsp;Sergey V. Streltsov","doi":"10.1016/j.solidstatesciences.2025.108187","DOIUrl":"10.1016/j.solidstatesciences.2025.108187","url":null,"abstract":"<div><div>Experimental data on the specific heat <span><math><msub><mrow><mi>C</mi></mrow><mrow><mi>p</mi></mrow></msub></math></span> of quadruple perovskites <em>A</em>Cu<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Fe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Re<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O₁₂ (<em>A</em> = Mn, Cu, La, Ce, Dy) are presented, demonstrating an anomalous concave-down <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mi>p</mi></mrow></msub><mo>/</mo><mi>T</mi></mrow></math></span> vs. <span><math><msup><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span> curve and a bell-shaped feature in <span><math><mrow><mi>β</mi><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow><mo>=</mo><mrow><mo>(</mo><msub><mrow><mi>C</mi></mrow><mrow><mi>p</mi></mrow></msub><mo>−</mo><mi>γ</mi><mi>T</mi><mo>)</mo></mrow><mo>/</mo><msup><mrow><mi>T</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> plotted against <span><math><mi>T</mi></math></span> on a logarithmic scale. This feature is most pronounced for <em>A</em> = Cu and Mn. These findings can be explained by the rattling phenomenon, previously identified in other systems such as filled skutterudites and <span><math><mi>β</mi></math></span>-pyrochlores. Using first-principles DFT+U calculations, the presence of a rattling mode in <em>A</em>= Mn is directly confirmed. A qualitative interpretation of the rattling mechanism in terms of a pseudo-Jahn–Teller effect is proposed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108187"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations","authors":"K. Nepal ,&nbsp;A. Gautam ,&nbsp;R. Hussein ,&nbsp;K. Konstantinou ,&nbsp;S.R. Elliott ,&nbsp;C. Ugwumadu ,&nbsp;D.A. Drabold","doi":"10.1016/j.solidstatesciences.2025.108182","DOIUrl":"10.1016/j.solidstatesciences.2025.108182","url":null,"abstract":"<div><div>We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material amorphous Ge<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Te<span><math><msub><mrow></mrow><mrow><mn>5</mn></mrow></msub></math></span>. Using realistic structural models of Konstantinou et al., (2019), we analyze the topology, electronic states, and lattice dynamics with density functional methods, including hybrid-functional calculations and machine-learned interatomic potentials. The Kohn–Sham orbitals near the Fermi level display a strong electron–phonon coupling, and exhibit large energy fluctuations at room temperature. The conduction tail states exhibit larger phonon-induced fluctuations than the valence tail states. To resolve transport at the atomic scale, we employ space-projected electronic conductivity and site-projected thermal conductivity methods. Local analysis of heat transport highlights the role of filamentary networks dominated by Te, with Sb and Ge making progressively smaller contributions.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"173 ","pages":"Article 108182"},"PeriodicalIF":3.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic pore modulation and surface engineering of NaY molecular sieves by N-CQDs for high-efficiency CO2 adsorption","authors":"Kuihu Zhang ,&nbsp;Xiaoyu Duan ,&nbsp;Aiying Chen ,&nbsp;Yong Liu ,&nbsp;Yunxiu Chao","doi":"10.1016/j.solidstatesciences.2025.108175","DOIUrl":"10.1016/j.solidstatesciences.2025.108175","url":null,"abstract":"<div><div>The increasing negative impacts of climate change are primarily attributed to the rising atmospheric CO₂ concentration, which promotes to seek for efficient CO₂ capture technologies. In this work, enhancing CO₂ capture in NaY molecular sieves via nitrogen-doped carbon quantum dots (N-CQDs) is realized by modulating the pore structure and introducing alkali active sites on the surface. The pore structure characteristics and CO₂ adsorption performance of the N-CQDs doped NaY molecular sieves are systematically investigated. The specific surface area of the 2.0 % N-CQDs doped NaY molecular sieve reaches 581 m² g⁻¹, higher than 540 m² g⁻¹ of the primitive NaY molecular sieve. The pore volume and pore size of the 2.0 % N-CQDs doped NaY molecular sieve are 0.26 cm³ g⁻¹ and 3.15 nm, respectively, indicating that the doping of N-CQDs modifies the pore structure. XPS analysis confirms that lots of alkaline sites (−NH) are introduced on the surfaces of NaY molecular sieve. As a result, the CO₂ adsorption capacity is improved from 0.99 mmol g⁻¹ of the blank sample to 1.35 mmol g⁻¹ of the 2.0 % N-CQDs doped NaY molecular sieve due to the synergistic effect of pore structure modulation with surface alkaline sites.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108175"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Competing influence of Cd doping on thermoelectric properties of Sb2Te3 alloys between carrier generation and phonon scattering","authors":"Seungwoo Ha ,&nbsp;Yunjae Kim ,&nbsp;Guan Hyeong Lee ,&nbsp;Se Yun Kim ,&nbsp;Sang-il Kim ,&nbsp;Myoung Seok Kwon","doi":"10.1016/j.solidstatesciences.2025.108177","DOIUrl":"10.1016/j.solidstatesciences.2025.108177","url":null,"abstract":"<div><div>Sb₂Te₃-based alloys are known for their promising thermoelectric transport properties in the mid-temperature range above 550 K. In this study, we systematically investigated the effects of Cd doping on Sb₂Te₃ by synthesizing Cd_xSb_2-xTe₃ alloys with doping levels up to <em>x</em> = 0.04. Substitution of Cd²⁺ at Sb³⁺ lattice sites introduced additional holes, leading to a marked increase in carrier concentration and, consequently, electrical conductivity. However, this increase was accompanied by a reduction in the Seebeck coefficient, resulting in a significant decrease in the power factor from 3.7 mW/mK² to 1.0 mW/mK² for <em>x</em> = 0.04 with increasing Cd content <em>x</em>. Nevertheless, the lattice thermal conductivity was substantially reduced upon Cd doping, primarily due to enhanced phonon scattering arising from the size and mass difference between Cd²⁺ and Sb³⁺ from 1.4 W/mK to 0.41 W/mK (<em>x</em> = 0.04). Despite the lowered lattice contribution, the total thermal conductivity increased from 3.0 W/mK to 3.8 W/mK with doping of <em>x</em> = 0.04, driven by the large increase of electrical conductivity to 4900 S/cm. As a result, the thermoelectric figure of merit (<em>zT</em>) was decreased by Cd doping due to decrease in power factor and increase of total thermal conductivity. According to Boltzmann transport calculations based on the single parabolic band model, it was revealed that the increase carrier concentration was responsible for the lower power factor and higher total thermal conductivity, which resulted in the lower <em>zT</em>.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108177"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of Rb2InRhX6 (X = F, Cl, Br) double perovskites for monolithic tandem solar Cells: Insights from DFT and SCAPS-1D simulations","authors":"Kamal Assiouan ,&nbsp;Abir Bouchrit ,&nbsp;Mohamed Hassoun ,&nbsp;Hanan Ziani ,&nbsp;Jamal EL. Khamkhami ,&nbsp;Abdelfattah Achahbar","doi":"10.1016/j.solidstatesciences.2025.108167","DOIUrl":"10.1016/j.solidstatesciences.2025.108167","url":null,"abstract":"<div><div>Double perovskites have emerged as promising materials for addressing key challenges in photovoltaic solar energy, including high device costs, limited long-term stability, and material toxicity. In this study, we provide a comprehensive analysis of the stability and optoelectronic properties of Rb₂InRhX₆ (X = F, Cl, Br), highlighting its potential as a candidate for photovoltaic applications. Density functional theory (DFT) calculations using the hybrid HSE06 functional reveal that this material exhibits a band gap of 1.35 eV for Rb₂InRhBr₆, 1.80 eV for Rb₂InRhCl₆, and 3.24 eV for Rb₂InRhF₆. Furthermore, the material demonstrates favourable optical properties, such as a high absorption coefficient exceeding 10⁵ cm⁻¹. The results indicate that Rb2InRhX6 is a promising candidate for use as a photovoltaic material, particularly as an absorber in the top cell of tandem solar cells. The purpose of this study is to develop a two-junction tandem solar cell by integrating Rb₂InRhCl₆ as the absorber layer in the top cell and ACIGS as the bottom cell absorber. The bottom cell is illuminated using a filtered spectrum that has been pre-calibrated using experimental values from the literature, in order to ensure current matching an essential requirement for tandem cell operation.</div><div>This criterion is achieved with an Rb₂InRhCl₆ layer thickness of 1.08 μm, resulting in remarkable performance: a fill factor (FF) of 83.58 %, a power conversion efficiency (PCE) of 26.66 %, a short-circuit current density (J_sc) of 19.57 mA/cm², and an open-circuit voltage (V_oc) of 1.63 V. These findings highlight the potential of lead-free, Rb-based double perovskites for next-generation high-efficiency tandem solar cells.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108167"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of Bi12O15Cl6/Bi2WO6 heterojunction photocatalysts with efficient photocatalytic degradation of Rhodamine B performance","authors":"Gang Liu ,&nbsp;Hongna Zhu ,&nbsp;Lihui Liu ,&nbsp;Xiaodong Feng ,&nbsp;Libo Wang ,&nbsp;Jingyao Li ,&nbsp;Ya Wang ,&nbsp;Chaoqun Meng ,&nbsp;Tianyu Xu ,&nbsp;Peng Zhang","doi":"10.1016/j.solidstatesciences.2025.108157","DOIUrl":"10.1016/j.solidstatesciences.2025.108157","url":null,"abstract":"<div><div>This study presents a Bi₁₂O₁₅Cl₆/Bi₂WO₆ (CW) heterojunction photocatalyst prepared by solvothermal method combined with calcination. The structural, surface morphological and spectral properties of samples were analyzed using XRD, SEM, XPS, BET, UV–Vis DRS and PL spectroscopy. The photocatalytic degradation efficiency towards RhB is up to 94.4 % under visible-light irradiation for 60 min. Free radical trapping experiments revealed h⁺ was the key active species for photodegradation. The photoluminescence spectroscopy and the transient photocurrent responses demonstrated that the enhanced photocatalytic activity mainly originates from the separation of photogenerated electron-hole pairs. This study not only provides a photocatalyst-design strategy, but also contributes to the pollutant treatment field.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108157"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring chromium oxynitrides as efficient catalysts for the water-gas shift reaction","authors":"Sébastien Mathivet ,&nbsp;Guillaume Dubois ,&nbsp;Fabien Grasset ,&nbsp;Stéphane Cordier ,&nbsp;Franck Tessier","doi":"10.1016/j.solidstatesciences.2025.108154","DOIUrl":"10.1016/j.solidstatesciences.2025.108154","url":null,"abstract":"<div><div>Transition metal nitrides and oxynitrides exhibit catalytic properties that make them promising candidates as alternatives to noble metals. A series of high-surface-area chromium oxynitrides, CrO_xN_1-x (0.10 &lt; x &lt; 0.25), was synthesized from a cheap hydroxide precursor and investigated as unconventional heterogeneous catalysts for the Water-Gas Shift (WGS) reaction. Currently, this reaction is predominantly catalyzed by platinum. Replacing platinum with chromium oxynitrides could provide a more cost-effective and environmentally friendly solution.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108154"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Isosbestic point formation on transverse magnetoresistance curves for strongly correlated quantum matter","authors":"M.A. Anisimov ,&nbsp;A.V. Bogach ,&nbsp;A.V. Semeno ,&nbsp;A.V. Gribanov ,&nbsp;A.V. Bokov ,&nbsp;V.A. Sidorov ,&nbsp;V.V. Glushkov ,&nbsp;A.V. Tsvyashchenko","doi":"10.1016/j.solidstatesciences.2025.108156","DOIUrl":"10.1016/j.solidstatesciences.2025.108156","url":null,"abstract":"<div><div>Features of the formation of isosbestic point (IP) on the curves of transverse magnetoresistance (TMR) were studied for several objects with different transport and magnetic properties, including narrow band semiconductor YbB_5.96, heavy fermion compound Ce₃Pd₂₀Si₆, antiferromagnet NdB₆, magnetic Weyl semimetal with field-induced A-phase GdCoC₂ and metallic system with isolated Ce impurity Ce_0.01La_0.99B₆. Experimental study has been performed on high quality single crystals and polycrystalline samples at temperatures 1.8–300 K in magnetic fields up to 82 kOe. Along with usual IP (<em>T</em>_iso) we discovered a new effect, when <em>T</em>_iso turns out to be very close to the position of the inversion point (<em>T</em>_inv), which separates positive and negative regimes of TMR. The phenomenon, when two characteristic temperatures of different nature practically coincide, is very unusual and may be classified as a single temperature scale (inverse isosbestic point). A general approach, which relates inverse isosbestic point to several competing scattering mechanisms, is suggested and discussed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108156"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Co2MnZ (Z = Al, Si, Ga, Ge, Sn) Heusler alloys as candidate materials for spintronic and microelectronic applications: Electronic structure, transport, and magnetism","authors":"Vyacheslav V. Marchenkov ,&nbsp;Alena A. Semiannikova ,&nbsp;Evgenii D. Chernov ,&nbsp;Alexey V. Lukoyanov ,&nbsp;Valentin Yu Irkhin ,&nbsp;Yulia A. Perevozchikova ,&nbsp;Elena B. Marchenkova","doi":"10.1016/j.solidstatesciences.2025.108155","DOIUrl":"10.1016/j.solidstatesciences.2025.108155","url":null,"abstract":"<div><div>Magnetic and electronic transport properties of Co₂Mn<em>Z</em> (<em>Z</em> = Al, Ga, Ge, Si, Sn) Heusler alloys were experimentally investigated. Electrical resistivity, in the temperature range from 4.2 to 300 K, as well as field dependences of the Hall effect and magnetization at <em>T</em> = 4.2 K in magnetic fields of up to 100 kOe and 70 kOe, respectively, were measured. Experimental data are in good agreement with the results of the theoretical DFT calculations of the electronic structure and magnetic moments. In the band structure of Co₂MnSi, half-metallicity is formed with the full spin polarization and the half-metallic gap of about 0.6 eV. In Co₂Mn<em>Z</em> (<em>Z</em> = Al, Ge, Sn), it is shifted from the Fermi energy by the hole pockets at point <em>Г</em>, preventing thereby the formation of the half-metallic state. In a peculiar case of Co₂MnGa, the antisite defects are expected to determine structural and electronic properties. For the Co₂MnAl and Co₂MnGa topological semimetals, Weyl topological points are found at the Fermi energy; however, for <em>Z</em> = Si, Ge, Si, these features are located deeper within to the valence band. The results show that Co₂MnGe and Co₂MnSn are usual ferromagnets, Co₂MnAl and Co₂MnGa alloys are topological semimetals that can find application in microelectronics, while Co₂MnSi is a half-metallic ferromagnet that is in high demand in spintronics.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108155"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A highly sensitive electrochemical sensor for Hg2+ based on crosslinked-chitosan/carbon black composites modified glassy carbon electrode","authors":"Sai-Li Ding,&nbsp;Hui-Qing Liu,&nbsp;Xuan Zhang","doi":"10.1016/j.solidstatesciences.2025.108153","DOIUrl":"10.1016/j.solidstatesciences.2025.108153","url":null,"abstract":"<div><div>Hg²⁺ is one of hazardous heavy metal ions that continuously threatens the human health. In this work, functional electrode materials were obtained by decorating conductive carbon black (VXC-72R) with formaldehyde crosslinked chitosan (HCHO-CS), and coated on glassy carbon electrode (GCE) to construct a novel electrochemical sensor (HCHO-CS/VXC-72R/GCE) for Hg²⁺. By taking advantage of the coordination interaction between Hg²⁺ and imine groups of HCHO-CS, a sensitive and selective electrochemical sensor for Hg²⁺ was developed based on the differential pulsed anodic stripping voltammetry (DPASV). The present sensor exhibited a wide linear region of 0.01–16.0 μM and a remarkably low detection limit of 0.607 nM. The practical feasibility of HCHO-CS/VXC-72R/GCE sensor was well demonstrated by successful Hg²⁺ determination application in the lake water and shrimp meat samples, with recovery rates of 89.00–101.20 %.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108153"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145645618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}