Pub Date : 2026-02-01Epub Date: 2025-12-03DOI: 10.1016/j.solidstatesciences.2025.108168
Wenyue Zhao , Zipeng Jin , Kunting Li , Huimin Feng , Lei Xu , Yiming Zhang
Efficiently harnessing solar energy for hydrogen production remains a significant challenge, primarily dependent on the rational design of photocatalysts. In this work, an S-scheme heterojunction was constructed by integrating TiO2 with a biphenyl-bridged covalent triazine framework (CTF-2). The extended π-conjugation in CTF-2 significantly enhances visible-light absorption and generates abundant delocalized electrons. The heterostructure was confirmed by characterizations, which revealed an increased specific surface area and enhanced redox capacity. Photoelectrochemical tests indicated a significant reduction in charge recombination, attributed to the newly formed Ti-N bonds that promote electron transfer from TiO2 to CTF-2. The active species capture experiment and band structure analysis corroborated the S-scheme charge transfer route. The optimal 1.0 wt% CTF-2/TiO2 achieved an H2 evolution rate of 2.975 mmol g−1 h−1, 4.92 times higher than pristine TiO2, and retained 83 % of its activity after five cycles. This study provides a practical approach to designing high-performance, stable heterostructures for solar energy conversion.
{"title":"Constructing tightly integrated CTF-2/TiO2 S-scheme heterojunction with enhanced charge separation for photocatalytic hydrogen evolution","authors":"Wenyue Zhao , Zipeng Jin , Kunting Li , Huimin Feng , Lei Xu , Yiming Zhang","doi":"10.1016/j.solidstatesciences.2025.108168","DOIUrl":"10.1016/j.solidstatesciences.2025.108168","url":null,"abstract":"<div><div>Efficiently harnessing solar energy for hydrogen production remains a significant challenge, primarily dependent on the rational design of photocatalysts. In this work, an S-scheme heterojunction was constructed by integrating TiO<sub>2</sub> with a biphenyl-bridged covalent triazine framework (CTF-2). The extended π-conjugation in CTF-2 significantly enhances visible-light absorption and generates abundant delocalized electrons. The heterostructure was confirmed by characterizations, which revealed an increased specific surface area and enhanced redox capacity. Photoelectrochemical tests indicated a significant reduction in charge recombination, attributed to the newly formed Ti-N bonds that promote electron transfer from TiO<sub>2</sub> to CTF-2. The active species capture experiment and band structure analysis corroborated the S-scheme charge transfer route. The optimal 1.0 wt% CTF-2/TiO<sub>2</sub> achieved an H<sub>2</sub> evolution rate of 2.975 mmol g<sup>−1</sup> h<sup>−1</sup>, 4.92 times higher than pristine TiO<sub>2</sub>, and retained 83 % of its activity after five cycles. This study provides a practical approach to designing high-performance, stable heterostructures for solar energy conversion.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108168"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734253","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}
Pub Date : 2026-02-01Epub Date: 2025-12-03DOI: 10.1016/j.solidstatesciences.2025.108164
Y.E. Parada Cano , I.M. Saavedra Gaona , J.L. Izquierdo , O. Morán , C.A. Parra Vargas , G.I. Supelano
Structural properties obtained from Rietveld refinement of X-ray diffraction data were obtained of the polycrystalline substituted Gadolinium-Iron garnet Gd3-xHoxFe5O12 (x = 0, 0.2, 0.4 and 0.6) system produced by standard solid state reaction method. Morphological features were analyzed by scanning electron microscopy. The band-gap (Eg) values of the samples were estimated by linear extrapolation from the Tauc plots, Eg decreased progressively by increasing the Ho3+ concentration. Polarization loops were obtained with different applied fields at room temperature. Nevertheless, the loops turned out to be visually distinct from those of a true ferroelectric material. Hence it was evident that spurious effects (leakage currents) influenced the polarization curves that resembled ferroelectric loops. Despite this, the results showed that the values of the remanent polarization and the saturated polarization of the Ho-doped samples resulted to be lower than those of the pristine sample.
{"title":"Polyhedral variation in the Ho substitution in dodecahedral site of Gd3Fe5O12 garnet and evaluation of the morphological, optical and electric properties","authors":"Y.E. Parada Cano , I.M. Saavedra Gaona , J.L. Izquierdo , O. Morán , C.A. Parra Vargas , G.I. Supelano","doi":"10.1016/j.solidstatesciences.2025.108164","DOIUrl":"10.1016/j.solidstatesciences.2025.108164","url":null,"abstract":"<div><div>Structural properties obtained from Rietveld refinement of X-ray diffraction data were obtained of the polycrystalline substituted Gadolinium-Iron garnet Gd<sub>3-x</sub>Ho<sub>x</sub>Fe<sub>5</sub>O<sub>12</sub> (<em>x</em> = 0, 0.2, 0.4 and 0.6) system produced by standard solid state reaction method. Morphological features were analyzed by scanning electron microscopy. The band-gap (E<sub>g</sub>) values of the samples were estimated by linear extrapolation from the Tauc plots, E<sub>g</sub> decreased progressively by increasing the Ho<sup>3+</sup> concentration. Polarization loops were obtained with different applied fields at room temperature. Nevertheless, the loops turned out to be visually distinct from those of a true ferroelectric material. Hence it was evident that spurious effects (leakage currents) influenced the polarization curves that resembled ferroelectric loops. Despite this, the results showed that the values of the remanent polarization and the saturated polarization of the Ho-doped samples resulted to be lower than those of the pristine sample.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108164"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734254","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}
Carbon materials derived from conjugated polymers have been considered as potential candidate for energy devices due to their efficient processibility, high carbonization yield, high nitrogen content, and good conductivity. Poly(phenylenediamine) (para, ortho and meta derivatives) polymers offer multifunctionality owing to the presence of one free amino group per repetitive unit. Here, we report fabrication of carbon nanofiber aerogel derived from poly(para-phenylenediamine) (PpPD) using polyvinyl alcohol (PVA) as the gelation and structure directing template for the nanofibrous aerogel structure. The overall carbon yield is as high as 40 % with nitrogen content of 11 %. The obtained carbon aerogel structure exhibited unique fibrous morphology with sponge-like porous structure and specific surface area of 339 m2 g−1. As a supercapacitor electrode, the material could deliver a high specific capacitance of 452 F g−1 at 1 A g−1 in 1 M H2SO4 electrolyte. The electrode also demonstrated excellent cycling stability, retaining up to 97 % of its capacity over 4500 cycles. In addition, as a prospective adsorbent material for methylene blue (MB) dye, the material showed shorter contact time in achieving the adsorption equilibrium compared to various derived-carbon aerogels and graphene-based carbon aerogels. The excellent electrochemical performance and adsorption efficiency showed the potential application of this material for energy storage and environmental applications.
共轭聚合物衍生的碳材料因其加工效率高、碳化率高、含氮量高和导电性好而被认为是潜在的能源器件候选材料。聚（苯二胺）（对位、邻位和间位衍生物）聚合物由于每个重复单元存在一个游离氨基而具有多功能性。本文报道了以聚对苯二胺（PpPD）为原料，以聚乙烯醇（PVA）为凝胶和结构导向模板制备纳米纤维气凝胶。总碳产量高达40%，含氮量为11%。所得的碳气凝胶结构具有独特的纤维形态，具有海绵状多孔结构，比表面积为339 m2 g−1。作为超级电容器电极，该材料在1 M H2SO4电解质中，在1 a g−1条件下可提供452 F g−1的高比电容。该电极还表现出优异的循环稳定性，在4500次循环中保持高达97%的容量。此外，与各种衍生碳气凝胶和石墨烯基碳气凝胶相比，该材料在达到吸附平衡时的接触时间更短，是一种有前景的亚甲基蓝（MB）染料的吸附材料。优异的电化学性能和吸附效率显示了该材料在储能和环境方面的潜在应用。
{"title":"Poly(para-phenylenediamine) - derived carbon nanofiber aerogel for energy storage and environmental applications","authors":"Partha Pratim Sarma , Rohit Kumar Gupta , Rimpi Chakravarty , Basanta Kumar Rajbongshi , Ashish Kumar Mishra , Jaidev , Mridula Baro","doi":"10.1016/j.solidstatesciences.2025.108181","DOIUrl":"10.1016/j.solidstatesciences.2025.108181","url":null,"abstract":"<div><div>Carbon materials derived from conjugated polymers have been considered as potential candidate for energy devices due to their efficient processibility, high carbonization yield, high nitrogen content, and good conductivity. Poly(phenylenediamine) (para, ortho and meta derivatives) polymers offer multifunctionality owing to the presence of one free amino group per repetitive unit. Here, we report fabrication of carbon nanofiber aerogel derived from poly(<em>para</em>-phenylenediamine) (P<em>p</em>PD) using polyvinyl alcohol (PVA) as the gelation and structure directing template for the nanofibrous aerogel structure. The overall carbon yield is as high as 40 % with nitrogen content of 11 %. The obtained carbon aerogel structure exhibited unique fibrous morphology with sponge-like porous structure and specific surface area of 339 m<sup>2</sup> g<sup>−1</sup>. As a supercapacitor electrode, the material could deliver a high specific capacitance of 452 F g<sup>−1</sup> at 1 A g<sup>−1</sup> in 1 M H<sub>2</sub>SO<sub>4</sub> electrolyte. The electrode also demonstrated excellent cycling stability, retaining up to 97 % of its capacity over 4500 cycles. In addition, as a prospective adsorbent material for methylene blue (MB) dye, the material showed shorter contact time in achieving the adsorption equilibrium compared to various derived-carbon aerogels and graphene-based carbon aerogels. The excellent electrochemical performance and adsorption efficiency showed the potential application of this material for energy storage and environmental applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108181"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734259","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}
Pub Date : 2026-02-01Epub Date: 2025-12-02DOI: 10.1016/j.solidstatesciences.2025.108165
Pengmin Yan , Qiang Zhou , Rufei Qiao , Zhuwen Lyu , Longhai Zhong , Jinchao Qiao , Junbo Yan , Tianchu Wang , Peng Si
This study integrates molecular dynamics simulations with shock compression experiments to elucidate the hierarchical phase transition mechanisms of black phosphorus under extreme pressure conditions. By establishing a phase transformation pathway model (orthorhombic → rhombohedral → simple cubic phase), we quantitatively determined the phase transition thresholds at 38.7 GPa under both ambient and elevated temperatures, and achieved controllable preparation of simple cubic phase black phosphorus through shock loading. The material porosity mediated pressure attenuation effect was found to critically influence the phase transition initiation pressure, while microsecond-scale pressure release characteristics enabled metastable phase retention by suppressing reverse transition kinetics. Atomic-scale analysis demonstrates that three-dimensional hydrostatic pressure drives anisotropic bonding reconstruction, characterized by 78.6 % preferential compression along the b-axis and continuous bond-angle distortion from 103° to 90°, which collectively induce electron cloud rearrangement and symmetry breaking transition from layered to cubic configurations. The developed simulation-experiment dual-validation methodology provides new perspectives for high-pressure phase transition research, with the revealed phase nucleation reverse transition competition mechanism offering critical guidance for metastable material design.
{"title":"Threshold-controlled structural metamorphosis in black phosphorus under extreme conditions","authors":"Pengmin Yan , Qiang Zhou , Rufei Qiao , Zhuwen Lyu , Longhai Zhong , Jinchao Qiao , Junbo Yan , Tianchu Wang , Peng Si","doi":"10.1016/j.solidstatesciences.2025.108165","DOIUrl":"10.1016/j.solidstatesciences.2025.108165","url":null,"abstract":"<div><div>This study integrates molecular dynamics simulations with shock compression experiments to elucidate the hierarchical phase transition mechanisms of black phosphorus under extreme pressure conditions. By establishing a phase transformation pathway model (orthorhombic → rhombohedral → simple cubic phase), we quantitatively determined the phase transition thresholds at 38.7 GPa under both ambient and elevated temperatures, and achieved controllable preparation of simple cubic phase black phosphorus through shock loading. The material porosity mediated pressure attenuation effect was found to critically influence the phase transition initiation pressure, while microsecond-scale pressure release characteristics enabled metastable phase retention by suppressing reverse transition kinetics. Atomic-scale analysis demonstrates that three-dimensional hydrostatic pressure drives anisotropic bonding reconstruction, characterized by 78.6 % preferential compression along the b-axis and continuous bond-angle distortion from 103° to 90°, which collectively induce electron cloud rearrangement and symmetry breaking transition from layered to cubic configurations. The developed simulation-experiment dual-validation methodology provides new perspectives for high-pressure phase transition research, with the revealed phase nucleation reverse transition competition mechanism offering critical guidance for metastable material design.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108165"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683440","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}
Pub Date : 2026-02-01Epub Date: 2025-12-03DOI: 10.1016/j.solidstatesciences.2025.108166
Ekaterina Bulatova, Maria Shumakova, Oleg Bol'shakov
Electrochemical analytical assays are an affordable, easy-to-execute methods with simple sample preparation. Often electrochemical means of analysis employ hierarchically structured materials (HSM) as an electroactive additive. The superiority of such materials over regular-structured ones is manifested in increased functionality resulting from increased surface area, multi-modal porosity, and anisotropy of properties. One of them is zinc oxide - an affordable and safe substrate to build up hierarchical structures with the use of a wide range of methods: sol-gel, hydrothermal, template-based, etc. In our work, we investigated the possibility of forming a hierarchical structure of zinc oxide using a soft, accessible molecular template–a sugar-based surfactant. As a result, we developed conditions for obtaining zinc oxide spheres with a narrow size distribution using a commercially available, cheap and eco-friendly alkyl glycoside. Obtained spheres comprised flat flakes, which are a flat aggregate of oxide nanoparticles, thus exhibiting structural regularity on three scale levels. Wurzite nanocrystal aggregation was assumed to proceed through orthogonal 100 and 002 facets, while the most abundant one (101) was stabilized with the sugar moiety of the soap molecule. Surfactant stabilization of the facet also well explains the minimal contact of the planar flakes, comprising the microspheres. This material proved effective as an electroactive additive for the electrochemical analysis of nimesulide in a wide concentration range (0.5–166 μM) with a satisfactory low detection limit (0.23 μM).
{"title":"Electroactive hierarchically structured ZnO developed with a sugar-based surfactant","authors":"Ekaterina Bulatova, Maria Shumakova, Oleg Bol'shakov","doi":"10.1016/j.solidstatesciences.2025.108166","DOIUrl":"10.1016/j.solidstatesciences.2025.108166","url":null,"abstract":"<div><div>Electrochemical analytical assays are an affordable, easy-to-execute methods with simple sample preparation. Often electrochemical means of analysis employ hierarchically structured materials (HSM) as an electroactive additive. The superiority of such materials over regular-structured ones is manifested in increased functionality resulting from increased surface area, multi-modal porosity, and anisotropy of properties. One of them is zinc oxide - an affordable and safe substrate to build up hierarchical structures with the use of a wide range of methods: sol-gel, hydrothermal, template-based, etc. In our work, we investigated the possibility of forming a hierarchical structure of zinc oxide using a soft, accessible molecular template–a sugar-based surfactant. As a result, we developed conditions for obtaining zinc oxide spheres with a narrow size distribution using a commercially available, cheap and eco-friendly alkyl glycoside. Obtained spheres comprised flat flakes, which are a flat aggregate of oxide nanoparticles, thus exhibiting structural regularity on three scale levels. Wurzite nanocrystal aggregation was assumed to proceed through orthogonal 100 and 002 facets, while the most abundant one (101) was stabilized with the sugar moiety of the soap molecule. Surfactant stabilization of the facet also well explains the minimal contact of the planar flakes, comprising the microspheres. This material proved effective as an electroactive additive for the electrochemical analysis of nimesulide in a wide concentration range (0.5–166 μM) with a satisfactory low detection limit (0.23 μM).</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108166"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734256","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}
Pub Date : 2026-02-01Epub Date: 2025-12-09DOI: 10.1016/j.solidstatesciences.2025.108169
Ahmed Hashim , Hiba Salman Abdulsalam , M.H. Abbas , Ali Salim Jawad , Aseel Hadi
This research aims to develop nanocomposite films with novel optical and electronic properties at a low cost, using polystyrene (PS) and polyethylene glycol (PEG) as a host matrix doped with silicon carbide and zirconium oxide plasmonic nanoparticles at various ratios (0, 0.9 %, 1.8 %, and 2.7 %) by a casting method. The structural, dielectric, and optical properties of these films were studied. Optical microscope images revealed a continuous and homogeneous distribution of zirconium oxide particles within the polymer network. FTIR spectra also indicated the presence of physical bonding between the polymer and the nanoparticles. With increasing zirconium oxide particle concentration, both the dielectric constant and dielectric loss of the composites increased, but they decreased with increasing frequency. The electrical conductivity of the PS-PEG/SiC-ZrO2 nanocomposites to alternating current flow also increased with increasing particle concentration, ranging from about (1.0 × 10−11 – 2.0 × 10−11) S/cm at 100 Hz, and increased further with increasing frequency. Optical investigations showed an increase in absorbance with increasing particle concentration. Meanwhile, the optical bandgap for the allowed and forbidden indirect transitions of the nanocomposites decreased from 4.05 to 3.5 eV and from 3.8 to 2.9 eV, respectively. In addition, the absorption, extinction, refractive indexes, real and imaginary dielectric constants, and photoconductivity increased with increasing concentration of zirconium oxide particles. These results provide important indications that PS-PEG/SiC-ZrO2 nanocomposites represent a promising option for applications in photonics and flexible nanoelectronics devices.
{"title":"Synthesis and enhancing the microstructure, optical and dielectric features of PS-PEG-SiC-ZrO2 for optoelectronics and high energy storage applications","authors":"Ahmed Hashim , Hiba Salman Abdulsalam , M.H. Abbas , Ali Salim Jawad , Aseel Hadi","doi":"10.1016/j.solidstatesciences.2025.108169","DOIUrl":"10.1016/j.solidstatesciences.2025.108169","url":null,"abstract":"<div><div>This research aims to develop nanocomposite films with novel optical and electronic properties at a low cost, using polystyrene (PS) and polyethylene glycol (PEG) as a host matrix doped with silicon carbide and zirconium oxide plasmonic nanoparticles at various ratios (0, 0.9 %, 1.8 %, and 2.7 %) by a casting method. The structural, dielectric, and optical properties of these films were studied. Optical microscope images revealed a continuous and homogeneous distribution of zirconium oxide particles within the polymer network. FTIR spectra also indicated the presence of physical bonding between the polymer and the nanoparticles. With increasing zirconium oxide particle concentration, both the dielectric constant and dielectric loss of the composites increased, but they decreased with increasing frequency. The electrical conductivity of the PS-PEG/SiC-ZrO<sub>2</sub> nanocomposites to alternating current flow also increased with increasing particle concentration, ranging from about (1.0 × 10<sup>−11</sup> – 2.0 × 10<sup>−11</sup>) S/cm at 100 Hz, and increased further with increasing frequency. Optical investigations showed an increase in absorbance with increasing particle concentration. Meanwhile, the optical bandgap for the allowed and forbidden indirect transitions of the nanocomposites decreased from 4.05 to 3.5 eV and from 3.8 to 2.9 eV, respectively. In addition, the absorption, extinction, refractive indexes, real and imaginary dielectric constants, and photoconductivity increased with increasing concentration of zirconium oxide particles. These results provide important indications that PS-PEG/SiC-ZrO<sub>2</sub> nanocomposites represent a promising option for applications in photonics and flexible nanoelectronics devices.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"172 ","pages":"Article 108169"},"PeriodicalIF":3.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734258","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}
Pub Date : 2026-01-01Epub Date: 2025-11-11DOI: 10.1016/j.solidstatesciences.2025.108132
Anwarul Haq , S.M. Sohail Gilani , M. Amin , Fadiyah Antar Makin , Hala Siddiq , Tasawer Shahzad Ahmad , Altaf Ur Rahman , Ramash Sharma , A.A. Mubarak
This study employs DFT to predict the structural, mechanical, and optoelectronic properties of Rb2CuB'Cl6 (where B' = Ga, In). The Goldschmidt tolerance factor and modified tolerance factor values for these compounds fall within the specified ranges, indicating a structurally stable double halide perovskite structure. Analysis using the Global Instability Index indicates that Rb2CuInCl6 exhibits higher stability compared to Rb2CuGaCl6. First-principles molecular dynamics simulations were performed at 600 K for 20 ps. The stable total energy fluctuations confirmed their thermodynamic stability. Additionally, phonon band structure analysis revealed no negative frequencies at the Γ point, demonstrating their dynamic stability. Additionally, the negative enthalpy of these compounds further demonstrates their stability. The calculated direct bandgaps, with and without spin-orbit coupling, are 1.26 eV and 1.33 eV for Rb2CuGaCl6, and 1.60 eV and 1.65 eV for Rb2CuInCl6, respectively. These appropriately narrow bandgaps facilitate visible-light absorption, resulting in high absorption coefficients α(ω) ≈ 7.0 × 104 cm−1 for Rb2CuGaCl6 and 4.2 × 104 cm−1 for Rb2CuInCl6. High conductivity, and low reflectivity (R(ω)), making them promising semiconductors for optoelectronic applications. The evaluation of thermoelectric and transport properties revealed that the perovskite Rb2CuXCl6 (X = Ga, In) boasts a higher electronic figure of merit, highlighting its potential for thermoelectric applications.
{"title":"Lead-free Rb2CuXCl6 (X = Ga, In) double perovskites: A first-principles approach to energy loss, elasticity, and energy conversion properties","authors":"Anwarul Haq , S.M. Sohail Gilani , M. Amin , Fadiyah Antar Makin , Hala Siddiq , Tasawer Shahzad Ahmad , Altaf Ur Rahman , Ramash Sharma , A.A. Mubarak","doi":"10.1016/j.solidstatesciences.2025.108132","DOIUrl":"10.1016/j.solidstatesciences.2025.108132","url":null,"abstract":"<div><div>This study employs DFT to predict the structural, mechanical, and optoelectronic properties of Rb<sub>2</sub>CuB'Cl<sub>6</sub> (where B' = Ga, In). The Goldschmidt tolerance factor and modified tolerance factor values for these compounds fall within the specified ranges, indicating a structurally stable double halide perovskite structure. Analysis using the Global Instability Index indicates that Rb<sub>2</sub>CuInCl<sub>6</sub> exhibits higher stability compared to Rb<sub>2</sub>CuGaCl<sub>6</sub>. First-principles molecular dynamics simulations were performed at 600 K for 20 ps. The stable total energy fluctuations confirmed their thermodynamic stability. Additionally, phonon band structure analysis revealed no negative frequencies at the Γ point, demonstrating their dynamic stability. Additionally, the negative enthalpy of these compounds further demonstrates their stability. The calculated direct bandgaps, with and without spin-orbit coupling, are 1.26 eV and 1.33 eV for Rb<sub>2</sub>CuGaCl<sub>6</sub>, and 1.60 eV and 1.65 eV for Rb<sub>2</sub>CuInCl<sub>6</sub>, respectively. These appropriately narrow bandgaps facilitate visible-light absorption, resulting in high absorption coefficients α(ω) ≈ 7.0 × 10<sup>4</sup> cm<sup>−1</sup> for Rb<sub>2</sub>CuGaCl<sub>6</sub> and 4.2 × 10<sup>4</sup> cm<sup>−1</sup> for Rb<sub>2</sub>CuInCl<sub>6</sub>. High conductivity, and low reflectivity (R(ω)), making them promising semiconductors for optoelectronic applications. The evaluation of thermoelectric and transport properties revealed that the perovskite Rb<sub>2</sub>CuXCl<sub>6</sub> (X = Ga, In) boasts a higher electronic figure of merit, highlighting its potential for thermoelectric applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108132"},"PeriodicalIF":3.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622577","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}
Pub Date : 2026-01-01Epub Date: 2025-11-21DOI: 10.1016/j.solidstatesciences.2025.108139
Feng-Jun Zhang , Zi-Chen Wang , Yu-Hong Niu , Jie Ma
For ultimate photocatalytic CO2 reduction efficiency, In2O3 synthesized via co-precipitation/calcination was architecturally integrated with Bi2MoO6 through solvothermal assembly, constructing composite catalysts. In2O3 incorporation triggered absorption edge red-shifting, quenched photoluminescence, and amplified photocurrent density. The 2 %-In2O3 composite delivered 12.5 μmol/g/h CO yield under 300W xenon lamp – achieving a 2.5-fold enhancement versus pure In2O3 and a 1.8-fold gain relative to pure Bi2MoO6. This superiority arose from heterostructuring induced by In2O3 loading, which expedited photogenerated carrier mobility and elevated CO2 conversion activity.
{"title":"Direct Z-scheme In2O3/Bi2MoO6 heterojunction: Efficient photocatalyst for CO2 reduction","authors":"Feng-Jun Zhang , Zi-Chen Wang , Yu-Hong Niu , Jie Ma","doi":"10.1016/j.solidstatesciences.2025.108139","DOIUrl":"10.1016/j.solidstatesciences.2025.108139","url":null,"abstract":"<div><div>For ultimate photocatalytic CO<sub>2</sub> reduction efficiency, In<sub>2</sub>O<sub>3</sub> synthesized via co-precipitation/calcination was architecturally integrated with Bi<sub>2</sub>MoO<sub>6</sub> through solvothermal assembly, constructing composite catalysts. In<sub>2</sub>O<sub>3</sub> incorporation triggered absorption edge red-shifting, quenched photoluminescence, and amplified photocurrent density. The 2 %-In<sub>2</sub>O<sub>3</sub> composite delivered 12.5 μmol/g/h CO yield under 300W xenon lamp – achieving a 2.5-fold enhancement versus pure In<sub>2</sub>O<sub>3</sub> and a 1.8-fold gain relative to pure Bi<sub>2</sub>MoO<sub>6</sub>. This superiority arose from heterostructuring induced by In<sub>2</sub>O<sub>3</sub> loading, which expedited photogenerated carrier mobility and elevated CO<sub>2</sub> conversion activity.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108139"},"PeriodicalIF":3.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578421","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}
The current study involved in the synthesis of nickel ferrite (NiFe2O4) nanoparticles using the sol-gel auto-combustion method with citric acid employed as a fuel agent. Secondly, multi-walled carbon nanotubes (MWCNTs) were incorporated, involving toluene as a functionalizing agent. The X-ray diffraction (XRD) analysis verified the development of the structural characteristics of nanocomposites. Transmission electron microscopy (TEM) images shown the successful coating of MWCNTs onto the surface of the nanoparticle matrix. Fourier transform infrared spectroscopy (FTIR) was carried out to identify the tetra and octahedral band positions in the crystal lattice. The study investigated the dielectric characteristics such as dielectric constant, dielectric loss, tangent loss, impedance's as well as the real and imaginary components of electric modulus and AC conductivity within the frequency spectrum spanning from 1 MHz to 3 GHz. These all parameters are massively changed by the linkage between the MWCNTs with spinel nanoparticle (i.e. x = 5–25 %). The hysteresis loops have confirmed the soft magnetic nature of the nanocomposite, which were measured in the applied magnetic field from of −30 to 30 KOe. The decline in magnetic behaviour down to decreased with increasing the nonmagnetic MWCNTs nanostructures. The obtained soft magnetic nature as well as the improved dielectric properties at high frequency suggested that the prepared nanocomposites can be useful for soft magnetic and high frequency device applications.
{"title":"Dielectrically modified MWCNTs decorated nickle based spinel ferrites nanocomposites prepared via ultrasonic assisted route","authors":"Maryam Dildar , Wahab Ullah , Muhammad Khalid , Imed Boukhris , M.S. Alburiahi , Taharh Zelai , M.A. Gondal , M.G.B. Ashiq , Zahrah.S.A. Almutawah , Mehwish , Jaweria Yousuf","doi":"10.1016/j.solidstatesciences.2025.108137","DOIUrl":"10.1016/j.solidstatesciences.2025.108137","url":null,"abstract":"<div><div>The current study involved in the synthesis of nickel ferrite (NiFe<sub>2</sub>O<sub>4</sub>) nanoparticles using the sol-gel auto-combustion method with citric acid employed as a fuel agent. Secondly, multi-walled carbon nanotubes (MWCNTs) were incorporated, involving toluene as a functionalizing agent. The X-ray diffraction (XRD) analysis verified the development of the structural characteristics of nanocomposites. Transmission electron microscopy (TEM) images shown the successful coating of MWCNTs onto the surface of the nanoparticle matrix. Fourier transform infrared spectroscopy (FTIR) was carried out to identify the tetra and octahedral band positions in the crystal lattice. The study investigated the dielectric characteristics such as dielectric constant, dielectric loss, tangent loss, impedance's as well as the real and imaginary components of electric modulus and AC conductivity within the frequency spectrum spanning from 1 MHz to 3 GHz. These all parameters are massively changed by the linkage between the MWCNTs with spinel nanoparticle (i.e. x = 5–25 %). The hysteresis loops have confirmed the soft magnetic nature of the nanocomposite, which were measured in the applied magnetic field from of −30 to 30 KOe. The decline in magnetic behaviour down to decreased with increasing the nonmagnetic MWCNTs nanostructures. The obtained soft magnetic nature as well as the improved dielectric properties at high frequency suggested that the prepared nanocomposites can be useful for soft magnetic and high frequency device applications.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108137"},"PeriodicalIF":3.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622660","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}
The advancement of high-performance supercapacitor electrodes that deliver elevated energy density alongside exceptional cycling stability remains a pivotal goal in energy storage research. Hybrid nanocomposites, formed by integrating redox-active transition metal compounds with conductive, high-surface-area supports, represent a promising strategy to address these challenges by synergistically combining their advantageous properties. In this work, a Prussian Blue Analogue (PBA) derived cobalt telluride (CoTe)/graphitic carbon nitride (g-C3N4) hybrid composite was successfully synthesized via a controlled hydrothermal process followed by thermal annealing. The material was characterized extensively using FESEM, XRD, XPS, and EDS techniques, which confirmed the formation of an interconnected 3D cubic CoTe structure uniformly embedded within a conductive g-C3N4 nanoflake network. Electrochemical performance was evaluated using cyclic voltammetry and galvanostatic charge–discharge measurements in an alkaline electrolyte under a two-electrode system. The resulting PBA CoTe/g-C3N4 supercapacitor exhibited a remarkable specific capacitance of 354.79 F g−1 at 1 A g−1, impressive energy density, and outstanding cycling stability with over 89.47 % capacitance retention after 5000 cycles. The hierarchical porous architecture and uniform elemental distribution facilitated efficient ion diffusion, fast electron transport, and mitigated mechanical degradation during long-term operation. These combined features underscore the PBA CoTe/g-C3N4 hybrid composite as a potent and durable electrode candidate for next-generation supercapacitor devices.
高性能超级电容器电极的进步，提供更高的能量密度和卓越的循环稳定性，仍然是储能研究的关键目标。杂化纳米复合材料是将氧化还原活性过渡金属化合物与导电的高表面积载体相结合而形成的，是一种很有前途的策略，通过协同结合它们的优势特性来解决这些挑战。在本研究中，通过控制水热法和热退火法成功合成了普鲁士蓝类似物（PBA）衍生的碲化钴(CoTe)/石墨氮化碳（g-C3N4）杂化复合材料。利用FESEM、XRD、XPS和EDS技术对材料进行了广泛的表征，证实了在导电的g-C3N4纳米片网络中形成了一个相互连接的三维立方CoTe结构。采用循环伏安法和恒流充放电法对碱性电解液在双电极体系下的电化学性能进行了评价。所制备的PBA CoTe/g- c3n4超级电容器在1 a g−1下的比电容为354.79 F g−1，具有令人印象深刻的能量密度，并具有出色的循环稳定性，在5000次循环后电容保持率超过89.47%。分层多孔结构和均匀的元素分布促进了有效的离子扩散，快速的电子传递，并减轻了长期使用过程中的机械降解。这些综合特性强调了PBA CoTe/g-C3N4混合复合材料作为下一代超级电容器器件的有效且耐用的电极候选者。
{"title":"Interconnected 3D PBA CoTe/g-C3N4 hybrid nanocomposite as high performance supercapacitor material","authors":"Qamar Abuhassan , Ahmed Aldulaimi , Premkumar R , Badri Narayan Sahu , T. Gomathi , Gaganjot Kaur , Bekzod Matyakubov , Doniyor Jumanazarov , Omayma salim waleed , Rafid Jihad Albadr , Aseel Smerat","doi":"10.1016/j.solidstatesciences.2025.108147","DOIUrl":"10.1016/j.solidstatesciences.2025.108147","url":null,"abstract":"<div><div>The advancement of high-performance supercapacitor electrodes that deliver elevated energy density alongside exceptional cycling stability remains a pivotal goal in energy storage research. Hybrid nanocomposites, formed by integrating redox-active transition metal compounds with conductive, high-surface-area supports, represent a promising strategy to address these challenges by synergistically combining their advantageous properties. In this work, a Prussian Blue Analogue (PBA) derived cobalt telluride (CoTe)/graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) hybrid composite was successfully synthesized via a controlled hydrothermal process followed by thermal annealing. The material was characterized extensively using FESEM, XRD, XPS, and EDS techniques, which confirmed the formation of an interconnected 3D cubic CoTe structure uniformly embedded within a conductive g-C<sub>3</sub>N<sub>4</sub> nanoflake network. Electrochemical performance was evaluated using cyclic voltammetry and galvanostatic charge–discharge measurements in an alkaline electrolyte under a two-electrode system. The resulting PBA CoTe/g-C<sub>3</sub>N<sub>4</sub> supercapacitor exhibited a remarkable specific capacitance of 354.79 F g<sup>−1</sup> at 1 A g<sup>−1</sup>, impressive energy density, and outstanding cycling stability with over 89.47 % capacitance retention after 5000 cycles. The hierarchical porous architecture and uniform elemental distribution facilitated efficient ion diffusion, fast electron transport, and mitigated mechanical degradation during long-term operation. These combined features underscore the PBA CoTe/g-C<sub>3</sub>N<sub>4</sub> hybrid composite as a potent and durable electrode candidate for next-generation supercapacitor devices.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"171 ","pages":"Article 108147"},"PeriodicalIF":3.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622659","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}
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