Pub Date : 2026-01-08DOI: 10.1016/j.solidstatesciences.2026.108226
Anjali Vinay , P. Haripriya , E.V. Anjana , Veera V.E. Ramesh , B.N. Reddy , R.S.S. Srikanth Vemuri , Darbha V. Ravi Kumar
g-C3N4 (g-CN), known to show variable photocatalytic activities depending on its modifications. Such modifications include elemental doping, crystallinity, surface area and more recently with triazine and heptazine rings. In particular, carbon nitride with triazine ring, i.e. poly(triazine imide) (PTI) evolved as new class of carbon nitride material. This work explores the photo, piezo and piezo-photocatalytic activities of PTI towards the ciprofloxacin degradation and the results are compared with unmodified g-CN. PTI has shown enhanced piezocatalytic activity than g-CN whereas the latter exhibits enhanced photocatalytic properties. Such variation can open the possibilities of homojunctions constructions with excellent catalytic efficiencies.
{"title":"Switch on ultrasound and light: Exploring the piezo and photocatalytic properties of triazine carbon nitride towards the degradation of ciprofloxacin","authors":"Anjali Vinay , P. Haripriya , E.V. Anjana , Veera V.E. Ramesh , B.N. Reddy , R.S.S. Srikanth Vemuri , Darbha V. Ravi Kumar","doi":"10.1016/j.solidstatesciences.2026.108226","DOIUrl":"10.1016/j.solidstatesciences.2026.108226","url":null,"abstract":"<div><div>g-C<sub>3</sub>N<sub>4</sub> (g-CN), known to show variable photocatalytic activities depending on its modifications. Such modifications include elemental doping, crystallinity, surface area and more recently with triazine and heptazine rings. In particular, carbon nitride with triazine ring, i.e. poly(triazine imide) (PTI) evolved as new class of carbon nitride material. This work explores the photo, piezo and piezo-photocatalytic activities of PTI towards the ciprofloxacin degradation and the results are compared with unmodified g-CN. PTI has shown enhanced piezocatalytic activity than g-CN whereas the latter exhibits enhanced photocatalytic properties. Such variation can open the possibilities of homojunctions constructions with excellent catalytic efficiencies.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108226"},"PeriodicalIF":3.3,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973852","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 : 2026-01-08DOI: 10.1016/j.solidstatesciences.2026.108227
Rakan Hussein Bashir , Ibrahim Inanc , Lakhdar Benahmedi , Samia Moulebhar , Mehmet Kuru , Ali Aissani
This study reports the fabrication and characterization of flexible methylammonium lead iodide (MAPbI3) perovskite solar cells produced under the uncontrolled high-humidity and high-temperature summer conditions of Samsun, Turkey, where relative humidity (RH) regularly exceeds 90 % and ambient temperature approaches 30 °C. A simple one-step spin-coating method was employed without the use of gloveboxes, vacuum chambers, or environmental control systems conditions that reflect realistic laboratory settings in humid, coastal environments. Structural, morphological, optical, and electrical characterizations were performed using XRD, SEM, EDS, FTIR, UV–Vis spectroscopy, and electrochemical impedance spectroscopy (EIS). XRD confirmed the formation of phase-pure, crystalline MAPbI3 with dominant (110) orientation despite the adverse ambient atmosphere. SEM analysis revealed compact yet partially defective morphologies resulting from moisture-induced heterogeneous crystallization. EDS confirmed compositional integrity with minor oxygen enrichment attributed to environmental oxidation. FTIR and UV–Vis spectra verified the retention of characteristic perovskite vibrational and optical features, indicating partial chemical stability during film formation. Electrical measurements exhibited diode-like I-V behavior and moderate charge transport characteristics consistent with Jonscher's power law, confirming the semiconducting nature of the layers even under high-humidity processing. These findings demonstrate that while device efficiency is limited under such extreme conditions, perovskite film formation and photovoltaic functionality remain achievable, providing critical empirical insights for low-cost, humidity-tolerant fabrication strategies suitable for subtropical and coastal regions.
{"title":"Fabrication and performance of MAPbI3 perovskite solar cells under extreme humidity conditions: A spin-coating approach","authors":"Rakan Hussein Bashir , Ibrahim Inanc , Lakhdar Benahmedi , Samia Moulebhar , Mehmet Kuru , Ali Aissani","doi":"10.1016/j.solidstatesciences.2026.108227","DOIUrl":"10.1016/j.solidstatesciences.2026.108227","url":null,"abstract":"<div><div>This study reports the fabrication and characterization of flexible methylammonium lead iodide (MAPbI<sub>3</sub>) perovskite solar cells produced under the uncontrolled high-humidity and high-temperature summer conditions of Samsun, Turkey, where relative humidity (RH) regularly exceeds 90 % and ambient temperature approaches 30 °C. A simple one-step spin-coating method was employed without the use of gloveboxes, vacuum chambers, or environmental control systems conditions that reflect realistic laboratory settings in humid, coastal environments. Structural, morphological, optical, and electrical characterizations were performed using XRD, SEM, EDS, FTIR, UV–Vis spectroscopy, and electrochemical impedance spectroscopy (EIS). XRD confirmed the formation of phase-pure, crystalline MAPbI<sub>3</sub> with dominant (110) orientation despite the adverse ambient atmosphere. SEM analysis revealed compact yet partially defective morphologies resulting from moisture-induced heterogeneous crystallization. EDS confirmed compositional integrity with minor oxygen enrichment attributed to environmental oxidation. FTIR and UV–Vis spectra verified the retention of characteristic perovskite vibrational and optical features, indicating partial chemical stability during film formation. Electrical measurements exhibited diode-like I-V behavior and moderate charge transport characteristics consistent with Jonscher's power law, confirming the semiconducting nature of the layers even under high-humidity processing. These findings demonstrate that while device efficiency is limited under such extreme conditions, perovskite film formation and photovoltaic functionality remain achievable, providing critical empirical insights for low-cost, humidity-tolerant fabrication strategies suitable for subtropical and coastal regions.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108227"},"PeriodicalIF":3.3,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973853","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}
Antibiotic residues exceeding specific thresholds could cause severe damage to the ecological environment and water resources. However, traditional wastewater treatment technologies have limited capacity to remove such drugs.This study showed that P-CN/NCDs/MnFe2O4 Z-type heterojunction nanoprism composite materials were successfully synthesized by impregnating hydrothermal synthesis products. Upon addition of persulfate (K2S2O8) as an oxidant, the newly synthesized catalytic material significantly enhanced the photofenton degradation efficiency of the antibiotic contaminant gatifloxacin and substantially shortened the reaction time. Nearly complete degradation was achieved within 40 min. The outstanding degradation performance primarily stems from the heterojunction formed between P-CN/NCDs and MnFe2O4. Concurrently, the synergistic effects of this material's strong adsorption capacity, high light absorption efficiency and high carrier mobility also played a crucial role. Electron paramagnetic resonance (EPR) testing indicated that the primary reactive species formed during the reaction included •O2−, 1O2, •SO4− and •OH•. Among these, S2O82− underwent a series of responses to generate •SO4−, with electron transfer promoting the redox reactions of iron and manganese atoms. This material combines outstanding photocatalytic performance with structural stability, enabling multiple cycles of reuse. LC-MS analysis suggested a potential pathway for the photocatalytic degradation of gatifloxacin, and combined with EPR testing, proposed a hypothesis for the photocatalytic mechanism. This study deepened the understanding of the photocatalytic degradation mechanism of this catalyst, providing new insights for wastewater treatment.
{"title":"Construction of Z-type heterojunctions of nanoprismatic P-CN/NCDs loaded with MnFe2O4 for photocatalytically coupled PDS-activated degradation of gatifloxacin","authors":"Xiaoling Liu, Xiaoyan Chen, Heping Li, Wanyi Liu, Haijuan Zhan","doi":"10.1016/j.solidstatesciences.2026.108225","DOIUrl":"10.1016/j.solidstatesciences.2026.108225","url":null,"abstract":"<div><div>Antibiotic residues exceeding specific thresholds could cause severe damage to the ecological environment and water resources. However, traditional wastewater treatment technologies have limited capacity to remove such drugs.This study showed that P-CN/NCDs/MnFe<sub>2</sub>O<sub>4</sub> Z-type heterojunction nanoprism composite materials were successfully synthesized by impregnating hydrothermal synthesis products. Upon addition of persulfate (K<sub>2</sub>S<sub>2</sub>O<sub>8</sub>) as an oxidant, the newly synthesized catalytic material significantly enhanced the photofenton degradation efficiency of the antibiotic contaminant gatifloxacin and substantially shortened the reaction time. Nearly complete degradation was achieved within 40 min. The outstanding degradation performance primarily stems from the heterojunction formed between P-CN/NCDs and MnFe<sub>2</sub>O<sub>4</sub>. Concurrently, the synergistic effects of this material's strong adsorption capacity, high light absorption efficiency and high carrier mobility also played a crucial role. Electron paramagnetic resonance (EPR) testing indicated that the primary reactive species formed during the reaction included •O<sub>2</sub><sup>−</sup>, <sup>1</sup>O<sub>2</sub>, •SO<sub>4</sub><sup>−</sup> and •OH•. Among these, S<sub>2</sub>O<sub>8</sub><sup>2−</sup> underwent a series of responses to generate •SO<sub>4</sub><sup>−</sup>, with electron transfer promoting the redox reactions of iron and manganese atoms. This material combines outstanding photocatalytic performance with structural stability, enabling multiple cycles of reuse. LC-MS analysis suggested a potential pathway for the photocatalytic degradation of gatifloxacin, and combined with EPR testing, proposed a hypothesis for the photocatalytic mechanism. This study deepened the understanding of the photocatalytic degradation mechanism of this catalyst, providing new insights for wastewater treatment.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108225"},"PeriodicalIF":3.3,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973782","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 : 2026-01-06DOI: 10.1016/j.solidstatesciences.2026.108220
Aiswarya Nadukkandy , Katia del Carmen Martínez Guzmán , Sadasivan Shaji , David Avellaneda Avellaneda , Josue Amilcar Aguilar-Martínez , Bindu Krishnan
The present work focuses on synthesis of selenium (Se) rich AgSbSxSe2-x solid solution thin films by incorporating laser irradiated Se nanoparticles into Sb2S3-Ag precursors and their application in solar cells and self-powered photodiodes. Se rich AgSbSxSe2-x thin films were formed by the partial substitution of sulfur with selenium during thermally induced solid state reaction of precursor layers (Sb2S3-Ag-Se). The bandgap values and electrical properties of AgSbSxSe2-x thin films are tunable by changing the S to Se ratio. The best solar cell efficiency of 2.5 % was obtained for solar cell based AgSbS0.66Se1.34 absorber and CdS window layer. In addition, the self-powered photodiodes based on CdS/AgSbS0.66Se1.34 heterojunction are investigated showing a good detection sensitivity in a wide range of wavelengths (UV–Vis–NIR) without any power consumption. The fabricated self-powered photodetector showed a wide spectral range of detection (405–1064 nm) with good photodetector parameters of sensitivity and responsivity. The highest responsivity value of 1.40 × 10−3 (mAW)−1 and detectivity of 5.90 × 109 Jones was obtained under the illumination of 532 nm laser, with 785 nm laser we obtained a responsivity of 0.63 × 10−3 (mAW)−1 and detectivity of 2 × 109 Jones. These results strongly imply that the CdS/AgSbS0.66Se1.34 photodetector with good environmental stability has great potential to use in wireless or remote sensing without any power consumption.
{"title":"Selenium rich AgSbSxSe2-x thin films using laser fragmented selenium nanocolloids for photovoltaic and self-powered photodiode applications","authors":"Aiswarya Nadukkandy , Katia del Carmen Martínez Guzmán , Sadasivan Shaji , David Avellaneda Avellaneda , Josue Amilcar Aguilar-Martínez , Bindu Krishnan","doi":"10.1016/j.solidstatesciences.2026.108220","DOIUrl":"10.1016/j.solidstatesciences.2026.108220","url":null,"abstract":"<div><div>The present work focuses on synthesis of selenium (Se) rich AgSbS<sub>x</sub>Se<sub>2-x</sub> solid solution thin films by incorporating laser irradiated Se nanoparticles into Sb<sub>2</sub>S<sub>3</sub>-Ag precursors and their application in solar cells and self-powered photodiodes. Se rich AgSbS<sub>x</sub>Se<sub>2-x</sub> thin films were formed by the partial substitution of sulfur with selenium during thermally induced solid state reaction of precursor layers (Sb<sub>2</sub>S<sub>3</sub>-Ag-Se). The bandgap values and electrical properties of AgSbS<sub>x</sub>Se<sub>2-x</sub> thin films are tunable by changing the S to Se ratio. The best solar cell efficiency of 2.5 % was obtained for solar cell based AgSbS<sub>0.66</sub>Se<sub>1.34</sub> absorber and CdS window layer. In addition, the self-powered photodiodes based on CdS/AgSbS<sub>0.66</sub>Se<sub>1.34</sub> heterojunction are investigated showing a good detection sensitivity in a wide range of wavelengths (UV–Vis–NIR) without any power consumption. The fabricated self-powered photodetector showed a wide spectral range of detection (405–1064 nm) with good photodetector parameters of sensitivity and responsivity. The highest responsivity value of 1.40 × 10<sup>−3</sup> (mAW)<sup>−1</sup> and detectivity of 5.90 × 10<sup>9</sup> Jones was obtained under the illumination of 532 nm laser, with 785 nm laser we obtained a responsivity of 0.63 × 10<sup>−3</sup> (mAW)<sup>−1</sup> and detectivity of 2 × 10<sup>9</sup> Jones. These results strongly imply that the CdS/AgSbS<sub>0.66</sub>Se<sub>1.34</sub> photodetector with good environmental stability has great potential to use in wireless or remote sensing without any power consumption.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108220"},"PeriodicalIF":3.3,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923425","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 : 2026-01-06DOI: 10.1016/j.solidstatesciences.2026.108219
Priyanka Lakharwal , Prayas Chandra Patel
Ternary intermetallic arsenides represent an underexplored class of materials with unique electronic structures arising from ordered multi-metallic bonding, yet their solution-based synthesis and electrocatalytic applications remain largely unexplored. Herein, we report the first experimental synthesis of a cobalt-nickel-arsenic ternary intermetallic compound (CoNiAs) via a simple and sustainable wet-chemical reduction route, followed by thermal treatment under a reductive atmosphere. The as-synthesized CoNiAs crystallizes in a hexagonal structure (space group P-62m) with nanoscale particle dimensions and high phase purity with particle size 30–180 nm. The consolidated, binder-free CoNiAs electrode exhibits excellent electrocatalytic activity toward the oxygen evolution reaction (OER), achieving an overpotential of 260 mV at a current density of 10 mA cm−2 in 1 M KOH, comparable to benchmark IrO2 catalysts. Moreover, the CoNiAs electrode exhibits a pinnacle current density of 1050 mA cm−2 while sustaining operational stability for 60 h. Post-OER structural and surface analyses reveal that CoNiAs undergoes in situ surface reconstruction, forming catalytically active CoOOH and NiOOH species, accompanied by partial arsenic leaching. This transformation confirms the role of CoNiAs as an electro(pre)catalyst, where the ternary arsenide precursor facilitates the generation of a porous and active oxyhydroxide framework. This study establishes CoNiAs as a new ternary intermetallic platform for electrocatalysis and highlights the potential of arsenide-based precursors in designing high-performance, non-noble metal OER catalysts through controlled surface reconstruction.
三元金属间砷化物是一类未被充分开发的材料，具有由有序多金属键形成的独特电子结构，但其基于溶液的合成和电催化应用在很大程度上仍未被开发。在此，我们报告了第一个通过简单和可持续的湿化学还原途径合成钴-镍-砷三元金属间化合物（CoNiAs）的实验，然后在还原气氛下进行热处理。合成的CoNiAs结晶为六方结构（空间群P-62m），颗粒尺寸为纳米级，相纯度较高，粒径为30 ~ 180 nm。固结的、无粘结剂的CoNiAs电极对析氧反应（OER）表现出优异的电催化活性，在1 M KOH的电流密度为10 mA cm−2时达到260 mV的过电位，与基准IrO2催化剂相当。此外，CoNiAs电极的峰值电流密度为1050 mA cm−2，同时保持60小时的运行稳定性。Post-OER结构和表面分析表明，CoNiAs进行了原位表面重建，形成了催化活性的CoOOH和NiOOH，并伴有部分砷浸出。这一转变证实了CoNiAs作为电（预）催化剂的作用，其中三元砷化物前体促进了多孔活性氢氧化物框架的生成。本研究确立了CoNiAs作为一种新的三元金属间电催化平台，并强调了砷基前体通过可控表面重构设计高性能非贵金属OER催化剂的潜力。
{"title":"CoNiAs ternary intermetallic as a precursor to highly active Co/Ni oxyhydroxide catalysts for oxygen evolution reaction","authors":"Priyanka Lakharwal , Prayas Chandra Patel","doi":"10.1016/j.solidstatesciences.2026.108219","DOIUrl":"10.1016/j.solidstatesciences.2026.108219","url":null,"abstract":"<div><div>Ternary intermetallic arsenides represent an underexplored class of materials with unique electronic structures arising from ordered multi-metallic bonding, yet their solution-based synthesis and electrocatalytic applications remain largely unexplored. Herein, we report the first experimental synthesis of a cobalt-nickel-arsenic ternary intermetallic compound (CoNiAs) via a simple and sustainable wet-chemical reduction route, followed by thermal treatment under a reductive atmosphere. The as-synthesized CoNiAs crystallizes in a hexagonal structure (space group <em>P</em>-62<em>m</em>) with nanoscale particle dimensions and high phase purity with particle size 30–180 nm. The consolidated, binder-free CoNiAs electrode exhibits excellent electrocatalytic activity toward the oxygen evolution reaction (OER), achieving an overpotential of 260 mV at a current density of 10 mA cm<sup>−2</sup> in 1 M KOH, comparable to benchmark IrO<sub>2</sub> catalysts. Moreover, the CoNiAs electrode exhibits a pinnacle current density of 1050 mA cm<sup>−2</sup> while sustaining operational stability for 60 h. Post-OER structural and surface analyses reveal that CoNiAs undergoes in situ surface reconstruction, forming catalytically active CoOOH and NiOOH species, accompanied by partial arsenic leaching. This transformation confirms the role of CoNiAs as an electro(pre)catalyst, where the ternary arsenide precursor facilitates the generation of a porous and active oxyhydroxide framework. This study establishes CoNiAs as a new ternary intermetallic platform for electrocatalysis and highlights the potential of arsenide-based precursors in designing high-performance, non-noble metal OER catalysts through controlled surface reconstruction.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108219"},"PeriodicalIF":3.3,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923426","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}
Transparent, yellow and light blue single crystals of new zirconium-based layered oxysulfides, RE2Zr2S2O5 (RE = Ce, Nd), were grown from CsCl molten salt. Single crystal X-ray diffraction analysis revealed that both compounds crystallized in the space group I4/mmm with lattice parameters of a = 4.02960(10) Å and c = 24.0959(12) Å for Ce2Zr2S2O5, and a = 3.9988(2) Å and c = 23.9702(19) Å for Nd2Zr2S2O5. These structures belong to a cation-deficient Ruddlesden-Popper type structure, in which the double rock-salt type layers of RE2S2 and RE-cation defective double perovskite layers of Zr2O5. Each Zr atom is coordinated by five oxygen atoms and one sulfur atom, forming a ZrO5S octahedron elongated along the c-axis, with the Zr center displaced toward the apical oxygen atom. A combination of first-principles calculations and UV–Vis-IR diffuse reflectance spectroscopy for Ce2Zr2S2O5 revealed a direct band gap of 2.30 eV, which is consistent with the sample color. The Ce 4f orbitals dominate the valence band maximum, and the top of the next band at approximately −1 eV consisted of S 2p orbitals. In addition, the Zr 4d orbitals are in the lower energy region and strongly hybridized with the O 2p orbitals, but not sufficiently with the S 3p orbitals. The conduction band minimum is mainly composed of Zr 4d and Ce 4f orbitals. In contrast, the band-gap value of Nd2Zr2S2O5 could not be determined experimentally due to impurities, but first-principles calculations suggested a value of 2.89 eV.
{"title":"Flux crystal growth of cation deficient Ruddlesden-Popper type layered oxysulfides: Ce2Zr2S2O5 and Nd2Zr2S2O5","authors":"Hongbo Yuan , Kazuki Shitara , Yu Meng , Yoshitaka Matsushita , Kazunari Yamaura , Yoshihiro Tsujimoto","doi":"10.1016/j.solidstatesciences.2026.108218","DOIUrl":"10.1016/j.solidstatesciences.2026.108218","url":null,"abstract":"<div><div>Transparent, yellow and light blue single crystals of new zirconium-based layered oxysulfides, <em>RE</em><sub>2</sub>Zr<sub>2</sub>S<sub>2</sub>O<sub>5</sub> (<em>RE</em> = Ce, Nd), were grown from CsCl molten salt. Single crystal X-ray diffraction analysis revealed that both compounds crystallized in the space group <em>I</em>4/<em>mmm</em> with lattice parameters of <em>a</em> = 4.02960(10) Å and <em>c</em> = 24.0959(12) Å for Ce<sub>2</sub>Zr<sub>2</sub>S<sub>2</sub>O<sub>5</sub>, and <em>a</em> = 3.9988(2) Å and <em>c</em> = 23.9702(19) Å for Nd<sub>2</sub>Zr<sub>2</sub>S<sub>2</sub>O<sub>5</sub>. These structures belong to a cation-deficient Ruddlesden-Popper type structure, in which the double rock-salt type layers of <em>RE</em><sub>2</sub>S<sub>2</sub> and <em>RE</em>-cation defective double perovskite layers of Zr<sub>2</sub>O<sub>5</sub>. Each Zr atom is coordinated by five oxygen atoms and one sulfur atom, forming a ZrO<sub>5</sub>S octahedron elongated along the <em>c</em>-axis, with the Zr center displaced toward the apical oxygen atom. A combination of first-principles calculations and UV–Vis-IR diffuse reflectance spectroscopy for Ce<sub>2</sub>Zr<sub>2</sub>S<sub>2</sub>O<sub>5</sub> revealed a direct band gap of 2.30 eV, which is consistent with the sample color. The Ce 4<em>f</em> orbitals dominate the valence band maximum, and the top of the next band at approximately −1 eV consisted of S 2<em>p</em> orbitals. In addition, the Zr 4<em>d</em> orbitals are in the lower energy region and strongly hybridized with the O 2<em>p</em> orbitals, but not sufficiently with the S 3<em>p</em> orbitals. The conduction band minimum is mainly composed of Zr 4<em>d</em> and Ce 4<em>f</em> orbitals. In contrast, the band-gap value of Nd<sub>2</sub>Zr<sub>2</sub>S<sub>2</sub>O<sub>5</sub> could not be determined experimentally due to impurities, but first-principles calculations suggested a value of 2.89 eV.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108218"},"PeriodicalIF":3.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923303","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 : 2026-01-03DOI: 10.1016/j.solidstatesciences.2026.108210
Mohammad Amir Shamsizadeh , Siyavash Kazemi Movahed , Zahra Bahreini , Keun Hwa Chae , Ali Habibi Khuzani
Natural enzymes, despite their high efficiency, suffer from instability and high costs, limiting their practical use. Nanozymes which are nanomaterial-based enzyme mimics offer a robust alternative. Here, we report the design and synthesis of a bimetallic nanozyme consisting of iron and ruthenium nanoparticles that are immobilized on ordered mesoporous carbon spheres (FeRu@OMCS). This nanozyme exhibits exceptional peroxidase-like activity driven by a synergistic electronic interaction between the two metals. X-ray photoelectron spectroscopy shows charge transfer from ruthenium to iron and demonstrates this interaction. The FeRu@OMCS nanozyme has an outstandingly low Michaelis-Menten constant (Km) of 0.043 mM with the substrate tetramethylbenzidine (TMB), indicating a higher affinity for the substrate than that of its monometallic counterparts and even natural horseradish peroxidase. This work presents a rational design strategy for creating highly active, stable, and cost-effective bimetallic nanozymes for potential applications in diagnostics and catalysis.
{"title":"Iron-ruthenium nanoparticles on ordered mesoporous carbon: A bimetallic nanozyme with superior peroxidase-like activity","authors":"Mohammad Amir Shamsizadeh , Siyavash Kazemi Movahed , Zahra Bahreini , Keun Hwa Chae , Ali Habibi Khuzani","doi":"10.1016/j.solidstatesciences.2026.108210","DOIUrl":"10.1016/j.solidstatesciences.2026.108210","url":null,"abstract":"<div><div>Natural enzymes, despite their high efficiency, suffer from instability and high costs, limiting their practical use. Nanozymes which are nanomaterial-based enzyme mimics offer a robust alternative. Here, we report the design and synthesis of a bimetallic nanozyme consisting of iron and ruthenium nanoparticles that are immobilized on ordered mesoporous carbon spheres (FeRu@OMCS). This nanozyme exhibits exceptional peroxidase-like activity driven by a synergistic electronic interaction between the two metals. X-ray photoelectron spectroscopy shows charge transfer from ruthenium to iron and demonstrates this interaction. The FeRu@OMCS nanozyme has an outstandingly low Michaelis-Menten constant (K<sub>m</sub>) of 0.043 mM with the substrate tetramethylbenzidine (TMB), indicating a higher affinity for the substrate than that of its monometallic counterparts and even natural horseradish peroxidase. This work presents a rational design strategy for creating highly active, stable, and cost-effective bimetallic nanozymes for potential applications in diagnostics and catalysis.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108210"},"PeriodicalIF":3.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923423","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 : 2026-01-03DOI: 10.1016/j.solidstatesciences.2025.108204
Marco Bertani, Alfonso Pedone
The performance of five machine learning interatomic potentials (MLIPs), based on MACE, DeePMD, and GRACE-FS architectures, is assessed in reproducing the structural and mechanical properties of Na4P2S7-xOx mixed oxy-thiophosphate glasses, promising candidates for next-generation all-solid-state sodium batteries. The glass series (0 ≤ x ≤ 3.5) was chosen to explore the effect of oxygen incorporation on short- and medium-range structural order (SRO and MRO), a particularly challenging task as experimental data show non-linear trends in density, conductivity, and structural units with composition. Universal MLIPs, trained on generic databases (MP0, MATPES-r2SCAN, METPES-PBE) or on datasets comprising only the elements relevant to glassy solid electrolytes (GRACE-GSE), provide stable molecular dynamics but often predict artifacts such as edge-sharing tetrahedra or P–P chains, and fail to reproduce the SRO evolution. A DeePMD MLIP, trained via concurrent learning on crystalline Na–P–S–O structures without stoichiometry-specific data, exhibits similar limitations. Among the universal MLIPs, MATPES-r2SCAN reproduces density, mechanical properties, and anion (S and O) speciation with reasonable accuracy. Fine-tuning MP0 on the specific glass compositions (FT-MP0) significantly improves structural reproduction, accurately capturing density trends, mechanical properties, and the preference of oxygen for bridging positions. Nonetheless, even FT-MP0 cannot accurately reproduce the disproportionation reaction of dimeric P1 units converting to isolated P0 units and P2 chains associated with oxygen incorporation. These results highlight that universal MLIPs are valuable starting points for approximate simulations or database generation, but fine-tuning on both composition and relevant structural features is essential to accurately reproduce the short- and medium-range order of NaPSO glasses.
{"title":"Machine learning interatomic potentials for NaPSO glasses: the critical role of training data","authors":"Marco Bertani, Alfonso Pedone","doi":"10.1016/j.solidstatesciences.2025.108204","DOIUrl":"10.1016/j.solidstatesciences.2025.108204","url":null,"abstract":"<div><div>The performance of five machine learning interatomic potentials (MLIPs), based on MACE, DeePMD, and GRACE-FS architectures, is assessed in reproducing the structural and mechanical properties of Na<sub>4</sub>P<sub>2</sub>S<sub>7-x</sub>O<sub>x</sub> mixed oxy-thiophosphate glasses, promising candidates for next-generation all-solid-state sodium batteries. The glass series (0 ≤ x ≤ 3.5) was chosen to explore the effect of oxygen incorporation on short- and medium-range structural order (SRO and MRO), a particularly challenging task as experimental data show non-linear trends in density, conductivity, and structural units with composition. Universal MLIPs, trained on generic databases (MP0, MATPES-r2SCAN, METPES-PBE) or on datasets comprising only the elements relevant to glassy solid electrolytes (GRACE-GSE), provide stable molecular dynamics but often predict artifacts such as edge-sharing tetrahedra or P–P chains, and fail to reproduce the SRO evolution. A DeePMD MLIP, trained via concurrent learning on crystalline Na–P–S–O structures without stoichiometry-specific data, exhibits similar limitations. Among the universal MLIPs, MATPES-r2SCAN reproduces density, mechanical properties, and anion (S and O) speciation with reasonable accuracy. Fine-tuning MP0 on the specific glass compositions (FT-MP0) significantly improves structural reproduction, accurately capturing density trends, mechanical properties, and the preference of oxygen for bridging positions. Nonetheless, even FT-MP0 cannot accurately reproduce the disproportionation reaction of dimeric P<sup>1</sup> units converting to isolated P<sup>0</sup> units and P<sup>2</sup> chains associated with oxygen incorporation. These results highlight that universal MLIPs are valuable starting points for approximate simulations or database generation, but fine-tuning on both composition and relevant structural features is essential to accurately reproduce the short- and medium-range order of NaPSO glasses.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108204"},"PeriodicalIF":3.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923304","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}
A high-functioning flower-like ZIF-67/NiAl-LDH-CNTs electrode was successfully synthesized in this study and used to develop an asymmetric supercapacitor (ASC). First, ZIF-67 with a dodecahedral structure was prepared. Next, NiAl-LDH was grown in situ on the ZIF-67 surface via a one-step hydrothermal method. Finally, CNTs were introduced to enhance the conductivity and stability of the electrode material. The obtained ZIF-67/NiAl-LDH-CNTs electrode material exhibited a high specific capacity of 972.1 C g−1 at a current density of 1 A g−1. A specific capacity of up to 360.1 C g−1 could be attained even upon increasing the current density to 15 A g−1, demonstrating excellent rate performance. The assembled ZIF-67/NiAl-LDH-CNTs//AC asymmetric supercapacitor had an acceptable energy density (25.3 Wh kg−1 at a power density of 900.8 W kg−1) and high cycling stability (an 87 % capacitance retention rate at 1 A g−1 after 10,000 cycles).
本研究成功合成了一种高功能的花状ZIF-67/NiAl-LDH-CNTs电极，并用于制备非对称超级电容器（ASC）。首先，制备了具有十二面体结构的ZIF-67。接下来，通过一步水热法在ZIF-67表面原位生长NiAl-LDH。最后，引入碳纳米管来提高电极材料的导电性和稳定性。得到的ZIF-67/NiAl-LDH-CNTs电极材料在电流密度为1 a g−1时的比容量高达972.1 C g−1。即使将电流密度增加到15 A g−1，也可以获得高达360.1 C g−1的比容量，表现出优异的速率性能。组装的ZIF-67/NiAl-LDH-CNTs//AC非对称超级电容器具有可接受的能量密度（在功率密度为900.8 W kg - 1时为25.3 Wh kg - 1）和高循环稳定性（在1 a g - 1下循环10,000次后电容保持率为87%）。
{"title":"Integrating globular ZIF-67/NiAl-LDH heterostructures with carbon nanotubes to enhance the performance of asymmetric supercapacitors","authors":"Shipeng Ge , Zhe Guo , Lulu Zhang, Qiangqiang Zhang, Chang Cheng, Lili Geng, Yongming Zeng","doi":"10.1016/j.solidstatesciences.2026.108209","DOIUrl":"10.1016/j.solidstatesciences.2026.108209","url":null,"abstract":"<div><div>A high-functioning flower-like ZIF-67/NiAl-LDH-CNTs electrode was successfully synthesized in this study and used to develop an asymmetric supercapacitor (ASC). First, ZIF-67 with a dodecahedral structure was prepared. Next, NiAl-LDH was grown in situ on the ZIF-67 surface via a one-step hydrothermal method. Finally, CNTs were introduced to enhance the conductivity and stability of the electrode material. The obtained ZIF-67/NiAl-LDH-CNTs electrode material exhibited a high specific capacity of 972.1 C g<sup>−1</sup> at a current density of 1 A g<sup>−1</sup>. A specific capacity of up to 360.1 C g<sup>−1</sup> could be attained even upon increasing the current density to 15 A g<sup>−1</sup>, demonstrating excellent rate performance. The assembled ZIF-67/NiAl-LDH-CNTs//AC asymmetric supercapacitor had an acceptable energy density (25.3 Wh kg<sup>−1</sup> at a power density of 900.8 W kg<sup>−1</sup>) and high cycling stability (an 87 % capacitance retention rate at 1 A g<sup>−1</sup> after 10,000 cycles).</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108209"},"PeriodicalIF":3.3,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923424","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}
A new mixed hexagonal aluminum-gallium silicate-germanate borate needle-like crystals (up to 350 μm) were obtained under hydrothermal conditions at a temperature of 600/650 °C and a pressure of 100 MPa in a boric acid solution. The chemical composition was determined by the electron microprobe analysis, while the crystal structure was investigated using single-crystal X-ray diffraction analysis. The unit cell parameters are: a = 23.9082(1) Å, c = 4.7847(1) Å, V = 2368.5(1) Å3; space group P63mc. The refined crystal chemical formula is (Z = 2): X{M5(Al0.5▯0.5) M6(Al0.5▯0.5)3} MC-chain{M1(Al0.823Ga0.177) M2(Al0.963Fe0.037)(O,OH)}6MH-chain{M3(Al) M4(Al) (O,OH)2}6Th1[(Ge0.623Si0.377)O4]3Th2[(Ge0.345Si0.655)O4]3Th3[(Ge0.333Si0.667)O4]6Tt(BO3)4, where figure braces denote the composition of the main structural fragments of the heteropolyhedral MT-framework, while the brackets indicate the chemical composition of the corresponding structural sites. The simplified formula could be written as (Z = 8): (Al,▯)[(Al)2(Ga3+,Al3+)2(O,OH)2]1.5[(Si4+,Ge4+)O4]3(BO3).
The new compound belongs to dumortierite – ellenbergerite series, but is characterized by a unique modular crystal structure. In its crystal structure, octahedral chains of MH2ΦH and MС2ΦС types are present in a ratio of 1:1. The Ge4+ cations partially replace Si4+ cations in all tetrahedral sites, which is reflected in the increasing of the average T–O distances from 1.753 to 1.787 Å. Meanwhile, Ga3+ cations are located in the double chains of MС2ΦС type, along with Al3+ cations. A comparative crystal chemical analysis of the members of dumortierite supergroup and ellenbergerite group is given in terms of modular crystal chemistry. The new compound can be considered as the "intermediate" members between dumortierite and ellenbergerite type structures. The topological features of the new hybrid compound as well related materials are discussed.
{"title":"Crystal chemistry and topology of hybrid structures: A new \"intermediate\" Ga,Ge–representative of dumortierite – ellenbergerite series","authors":"Yu.A. Vaitieva , T.V. Setkova , A.V. Spivak , V.E. Kireev , S.M. Aksenov","doi":"10.1016/j.solidstatesciences.2025.108201","DOIUrl":"10.1016/j.solidstatesciences.2025.108201","url":null,"abstract":"<div><div>A new mixed hexagonal aluminum-gallium silicate-germanate borate needle-like crystals (up to 350 μm) were obtained under hydrothermal conditions at a temperature of 600/650 °C and a pressure of 100 MPa in a boric acid solution. The chemical composition was determined by the electron microprobe analysis, while the crystal structure was investigated using single-crystal X-ray diffraction analysis. The unit cell parameters are: <em>a</em> = 23.9082(1) Å, <em>c</em> = 4.7847(1) Å, <em>V</em> = 2368.5(1) Å<sup>3</sup>; space group <em>P</em>6<sub>3</sub><em>mc</em>. The refined crystal chemical formula is (Z = 2): <sup><em>X</em></sup>{<sup><em>M</em>5</sup>(Al<sub>0.5</sub>▯<sub>0.5</sub>) <sup><em>M</em>6</sup>(Al<sub>0.5</sub>▯<sub>0.5</sub>)<sub>3</sub>} <sup><em>MC-chain</em></sup>{<sup><em>M</em>1</sup>(Al<sub>0.823</sub>Ga<sub>0.177</sub>) <sup><em>M</em>2</sup>(Al<sub>0.963</sub>Fe<sub>0.037</sub>)(O,OH)}<sub>6</sub> <sup><em>MH-chain</em></sup>{<sup><em>M</em>3</sup>(Al) <sup><em>M</em>4</sup>(Al) (O,OH)<sub>2</sub>}<sub>6</sub> <sup><em>Th</em>1</sup>[(Ge<sub>0.623</sub>Si<sub>0.377</sub>)O<sub>4</sub>]<sub>3</sub> <sup><em>Th</em>2</sup>[(Ge<sub>0.345</sub>Si<sub>0.655</sub>)O<sub>4</sub>]<sub>3</sub> <sup><em>Th</em>3</sup>[(Ge<sub>0.333</sub>Si<sub>0.667</sub>)O<sub>4</sub>]<sub>6</sub> <sup><em>Tt</em></sup>(BO<sub>3</sub>)<sub>4</sub>, where figure braces denote the composition of the main structural fragments of the heteropolyhedral <em>MT</em>-framework, while the brackets indicate the chemical composition of the corresponding structural sites. The simplified formula could be written as (Z = 8): (Al,▯)[(Al)<sub>2</sub>(Ga<sup>3+</sup>,Al<sup>3+</sup>)<sub>2</sub>(O,OH)<sub>2</sub>]<sub>1.5</sub>[(Si<sup>4+</sup>,Ge<sup>4+</sup>)O<sub>4</sub>]<sub>3</sub>(BO<sub>3</sub>).</div><div>The new compound belongs to dumortierite – ellenbergerite series, but is characterized by a unique modular crystal structure. In its crystal structure, octahedral chains of <em>M</em><sup><em>H</em></sup><sub>2</sub>Φ<sup><em>H</em></sup> and <em>M</em><sup><em>С</em></sup><sub>2</sub>Φ<sup><em>С</em></sup> types are present in a ratio of 1:1. The Ge<sup>4+</sup> cations partially replace Si<sup>4+</sup> cations in all tetrahedral sites, which is reflected in the increasing of the average <em>T</em><strong><em>–</em></strong>O distances from 1.753 to 1.787 Å. Meanwhile, Ga<sup>3+</sup> cations are located in the double chains of <em>M</em><sup><em>С</em></sup><sub>2</sub>Φ<sup><em>С</em></sup> type, along with Al<sup>3+</sup> cations. A comparative crystal chemical analysis of the members of dumortierite supergroup and ellenbergerite group is given in terms of modular crystal chemistry. The new compound can be considered as the \"intermediate\" members between dumortierite and ellenbergerite type structures. The topological features of the new hybrid compound as well related materials are discussed.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"174 ","pages":"Article 108201"},"PeriodicalIF":3.3,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923427","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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