Pub Date : 2025-10-22DOI: 10.1016/j.solidstatesciences.2025.108106
Nibedita Nayak, S. Ravi
The bulk Nd2CoMn1-xNixO6 (x = 0.0–0.4) (NCMNO) compounds were prepared by the solid-state reaction approach. Analysis of X-Ray diffraction patterns confirmed the formation of a single-phase monoclinic structure for all samples with a space group of P21/n. Long-range ferromagnetic (FM) ordering with a transition temperature () of 161 K is observed for x = 0.0 sample and it increases to 170 K for x = 0.1. The value decreases from 167 K for x = 0.2–146 K for x = 0.4. Interestingly, a second magnetic transition () emerges at 177 K for x = 0.3 and it shifts to 185 K for x = 0.4. All samples exhibit a downward trend in magnetic susceptibility with decreasing temperature, indicating short-range FM interactions in the paramagnetic (PM) region and pointing to the presence of Griffiths phase in the PM region. At 5 K, isothermal magnetization loops are recorded and the saturation magnetization () values are estimated using the Law of Approach to Saturation model. The value of is calculated to be 54.5 emu/g for the parent sample, which reduced to 24.4 emu/g for x = 0.4 sample. The magnetocaloric effect is also analysed by determining the change in magnetic entropy (), which shows a peak at the transition temperature and it increases with applied magnetic field. A maximum value at 9 T field is calculated to be 3.71 J/kg.K for x = 0.1 sample. Additionally, relative cooling power (RCP) and temperature averaged entropy change (TEC) are calculated for refrigeration relevance. The second order nature of phase transition is confirmed by Arrott plots and is further supported by the analysis of the power law exponent n. The variation of n with field and temperature (N (T, H)) is also calculated for both the samples.
{"title":"Impact of Ni substitution at Mn site in Nd2CoMnO6: Insights into structural, magnetic, and magnetocaloric properties","authors":"Nibedita Nayak, S. Ravi","doi":"10.1016/j.solidstatesciences.2025.108106","DOIUrl":"10.1016/j.solidstatesciences.2025.108106","url":null,"abstract":"<div><div>The bulk Nd<sub>2</sub>CoMn<sub>1-<em>x</em></sub>Ni<sub><em>x</em></sub>O<sub>6</sub> (<em>x</em> = 0.0–0.4) (NCMNO) compounds were prepared by the solid-state reaction approach. Analysis of X-Ray diffraction patterns confirmed the formation of a single-phase monoclinic structure for all samples with a space group of P2<sub>1</sub>/n. Long-range ferromagnetic (FM) ordering with a transition temperature (<span><math><mrow><msub><mi>T</mi><mrow><mi>C</mi><mn>1</mn></mrow></msub></mrow></math></span>) of 161 <em>K</em> is observed for <em>x</em> = 0.0 sample and it increases to 170 <em>K</em> for <em>x</em> = 0.1. The <span><math><mrow><msub><mi>T</mi><mrow><mi>C</mi><mn>1</mn></mrow></msub></mrow></math></span> value decreases from 167 <em>K</em> for <em>x</em> = 0.2–146 <em>K</em> for <em>x</em> = 0.4. Interestingly, a second magnetic transition (<span><math><mrow><msub><mi>T</mi><mrow><mi>C</mi><mn>2</mn></mrow></msub></mrow></math></span>) emerges at 177 <em>K</em> for <em>x</em> = 0.3 and it shifts to 185 <em>K</em> for <em>x</em> = 0.4. All samples exhibit a downward trend in magnetic susceptibility with decreasing temperature, indicating short-range FM interactions in the paramagnetic (PM) region and pointing to the presence of Griffiths phase in the PM region. At 5 <em>K</em>, isothermal magnetization loops are recorded and the saturation magnetization (<span><math><mrow><msub><mi>M</mi><mi>S</mi></msub></mrow></math></span>) values are estimated using the Law of Approach to Saturation model. The value of <span><math><mrow><msub><mi>M</mi><mi>S</mi></msub></mrow></math></span> is calculated to be 54.5 <em>emu/g</em> for the parent sample, which reduced to 24.4 <em>emu/g</em> for <em>x</em> = 0.4 sample. The magnetocaloric effect is also analysed by determining the change in magnetic entropy (<span><math><mrow><mo>−</mo><msub><mrow><mo>Δ</mo><mi>S</mi></mrow><mi>M</mi></msub></mrow></math></span>), which shows a peak at the transition temperature and it increases with applied magnetic field. A maximum <span><math><mrow><mo>−</mo><msub><mrow><mo>Δ</mo><mi>S</mi></mrow><mi>M</mi></msub></mrow></math></span> value at 9 <em>T</em> field is calculated to be 3.71 J/kg.K for <em>x</em> = 0.1 sample. Additionally, relative cooling power (RCP) and temperature averaged entropy change (TEC) are calculated for refrigeration relevance. The second order nature of phase transition is confirmed by Arrott plots and is further supported by the analysis of the power law exponent n. The variation of n with field and temperature (N (T, H)) is also calculated for both the samples.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108106"},"PeriodicalIF":3.3,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145414891","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 : 2025-10-22DOI: 10.1016/j.solidstatesciences.2025.108107
Yile Fu , Baojie Wang , Ning Sun , Huan Fu , Li Guan , Jinghua Gu , Liang Guo , Sheying Dong
The severe environmental pollution and ecological risks caused by dyeing wastewater are currently issues that need to be urgently addressed. Herein, a novel environmental-friendly ternary hybrid aerogel (KGP), composed of konjac glucomannan (KGM), ghatti gum (GG), and polyethyleneimine (PEI), was designed and simply fabricated for the highly efficient and selective removal of methyl orange (MO) from water. The structure and composition of KGP-2 were characterized using SEM, FT-IR, XRD, and XPS. The effects of PEI content, pH, contact time, and temperature on MO sorption were systematically investigated. The experimental maximum adsorption capacity of KGP-2 was 135.39 mg/g, which was three times higher than that of KGM/GG aerogel (43.8 mg/g). With the integration of the adsorption kinetics, isotherms, and thermodynamic studies, along with the various spectroscopic characterizations before and after adsorption, the adsorption mechanisms of KGP-2 for MO were investigated in detail. Selective adsorption tests demonstrated the high selectivity of KGP-2 for MO, and after six cycles of adsorption-desorption, the MO removal rate remained above 80 %, highlighting the stability and reusability of KGP-2. Consequently, this newly developed composite aerogel is expected to serve as a highly promising sorbent for the adsorptive removal of MO from practical water systems.
{"title":"Novel 3D polyethyleneimine functionalized konjac glucomannan aerogel for selective removal of anionic dye from water","authors":"Yile Fu , Baojie Wang , Ning Sun , Huan Fu , Li Guan , Jinghua Gu , Liang Guo , Sheying Dong","doi":"10.1016/j.solidstatesciences.2025.108107","DOIUrl":"10.1016/j.solidstatesciences.2025.108107","url":null,"abstract":"<div><div>The severe environmental pollution and ecological risks caused by dyeing wastewater are currently issues that need to be urgently addressed. Herein, a novel environmental-friendly ternary hybrid aerogel (KGP), composed of konjac glucomannan (KGM), ghatti gum (GG), and polyethyleneimine (PEI), was designed and simply fabricated for the highly efficient and selective removal of methyl orange (MO) from water. The structure and composition of KGP-2 were characterized using SEM, FT-IR, XRD, and XPS. The effects of PEI content, pH, contact time, and temperature on MO sorption were systematically investigated. The experimental maximum adsorption capacity of KGP-2 was 135.39 mg/g, which was three times higher than that of KGM/GG aerogel (43.8 mg/g). With the integration of the adsorption kinetics, isotherms, and thermodynamic studies, along with the various spectroscopic characterizations before and after adsorption, the adsorption mechanisms of KGP-2 for MO were investigated in detail. Selective adsorption tests demonstrated the high selectivity of KGP-2 for MO, and after six cycles of adsorption-desorption, the MO removal rate remained above 80 %, highlighting the stability and reusability of KGP-2. Consequently, this newly developed composite aerogel is expected to serve as a highly promising sorbent for the adsorptive removal of MO from practical water systems.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108107"},"PeriodicalIF":3.3,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145360971","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 : 2025-10-21DOI: 10.1016/j.solidstatesciences.2025.108105
Maria Goncalves, Mark D. Smith, Hans-Conrad zur Loye
A series of calcium rare earth silicate chlorides, CaLnSiO4Cl (Ln = Pr, Nd, Sm, Eu, Gd, and Tb), was obtained as single crystals from flux crystal growth. The structures were determined by single crystal X-ray diffraction and were found to be related to the spodiosite/Wagnerite mineral structure, Ca2PO4F. The obtained compositions are variations of the spodiosite structure that result from two simultaneous elemental substitutions. Replacing one calcium for one rare earth element and the simultaneous replacement of one VO43− or PO43− with one SiO44−. CaEuSiO4Cl was found to luminesce, and its photoluminescence spectrum is reported.
{"title":"Flux crystal growth of a series of calcium rare earth silicate chlorides CaLnSiO4Cl (Ln = Pr, Nd, Sm, Eu, Gd, and Tb): Mixed anion materials with a spodiosite-type structure","authors":"Maria Goncalves, Mark D. Smith, Hans-Conrad zur Loye","doi":"10.1016/j.solidstatesciences.2025.108105","DOIUrl":"10.1016/j.solidstatesciences.2025.108105","url":null,"abstract":"<div><div>A series of calcium rare earth silicate chlorides, CaLnSiO<sub>4</sub>Cl (Ln = Pr, Nd, Sm, Eu, Gd, and Tb), was obtained as single crystals from flux crystal growth. The structures were determined by single crystal X-ray diffraction and were found to be related to the spodiosite/Wagnerite mineral structure, Ca<sub>2</sub>PO<sub>4</sub>F. The obtained compositions are variations of the spodiosite structure that result from two simultaneous elemental substitutions. Replacing one calcium for one rare earth element and the simultaneous replacement of one VO<sub>4</sub><sup>3−</sup> or PO<sub>4</sub><sup>3−</sup> with one SiO<sub>4</sub><sup>4−</sup>. CaEuSiO<sub>4</sub>Cl was found to luminesce, and its photoluminescence spectrum is reported.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108105"},"PeriodicalIF":3.3,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145360970","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 : 2025-10-18DOI: 10.1016/j.solidstatesciences.2025.108104
Farshid Salimi Nanekaran, Ali Oji Moghanlou, Sahand Salamati
This study introduces the synthesis of innovative N,S-rGO/MnFe2O4 nanocomposites designed for the photocatalytic reduction of toxic nitroaromatic pollutants into their aminoaromatic counterparts. Utilizing a hydrothermal approach, graphene oxide undergoes reduction to its reduced form (rGO) while nitrogen and sulfur are doped into its framework and MnFe2O4 nanoparticles are incorporated between its layers. Comprehensive structural and optical characterizations, including FT-IR, XPS, XRD, SEM, TEM, UV–vis DRS, EDS, photoluminescence spectroscopy, and electrochemical impedance spectroscopy, confirmed the successful doping and uniform integration of MnFe2O4 nanoparticles. The synthesized nanocomposites exhibited outstanding photocatalytic efficiency under visible-light irradiation, achieving a remarkable 100 % conversion of nitrobenzene to aniline within just 45 min, with hydrazine monohydrate serving as the hydrogen source. Furthermore, the developed photocatalyst demonstrated exceptional stability and recyclability, maintaining its structural integrity and catalytic effectiveness over eight consecutive significant degradation.
{"title":"Synthesis of novel N,S-rGO/MnFe2O4 nanocomposites with high photocatalytic activity for nitro group removal from toxic nitroaromatic compounds","authors":"Farshid Salimi Nanekaran, Ali Oji Moghanlou, Sahand Salamati","doi":"10.1016/j.solidstatesciences.2025.108104","DOIUrl":"10.1016/j.solidstatesciences.2025.108104","url":null,"abstract":"<div><div>This study introduces the synthesis of innovative N,S-rGO/MnFe<sub>2</sub>O<sub>4</sub> nanocomposites designed for the photocatalytic reduction of toxic nitroaromatic pollutants into their aminoaromatic counterparts. Utilizing a hydrothermal approach, graphene oxide undergoes reduction to its reduced form (rGO) while nitrogen and sulfur are doped into its framework and MnFe<sub>2</sub>O<sub>4</sub> nanoparticles are incorporated between its layers. Comprehensive structural and optical characterizations, including FT-IR, XPS, XRD, SEM, TEM, UV–vis DRS, EDS, photoluminescence spectroscopy, and electrochemical impedance spectroscopy, confirmed the successful doping and uniform integration of MnFe<sub>2</sub>O<sub>4</sub> nanoparticles. The synthesized nanocomposites exhibited outstanding photocatalytic efficiency under visible-light irradiation, achieving a remarkable 100 % conversion of nitrobenzene to aniline within just 45 min, with hydrazine monohydrate serving as the hydrogen source. Furthermore, the developed photocatalyst demonstrated exceptional stability and recyclability, maintaining its structural integrity and catalytic effectiveness over eight consecutive significant degradation.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108104"},"PeriodicalIF":3.3,"publicationDate":"2025-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145414960","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 : 2025-10-16DOI: 10.1016/j.solidstatesciences.2025.108100
Ramzy Daou , David Sedmidubský , Kyohoon Ahn , Sylvie Hébert , Raul E. Carbonio , Christine Martin , Antoine Maignan
Ferrimagnetic double perovskites provide a rare family of oxides where topological states might be responsible for effects at room temperature. In that respect, the effect of spin orbit coupling on the Sr2FeReO6 electronic structure has been calculated. This allows to predict an induced orbital moment (+0.32 μB) on Re oriented in the opposite direction with respect to the spin component and substantial anomalous Hall and Nernst conductivities. Experimentally, the negative magnetoresistance and positive magnetothermopower of a Sr2FeReO6 polycrystalline sample measured for temperatures below TC = 405 K demonstrate that a positive thermoelectric power factor enhancement of +20 % in 9 T is achieved in the ferrimagnetic state at 336 K. However, at that temperature, we estimate that the magnitude of the anomalous Hall conductivity does not exceed 0.1 Ω−1 cm−1, which is much smaller than the calculated value of 33 Ω−1 cm−1. The calculations likewise predict an anomalous Nernst conductivity contribution much larger than the observed experimental one, being below the resolution of our measurement. Several hypotheses are proposed to explain the discrepancies between prediction and experiments.
{"title":"Band structure, magneto-Seebeck and magnetoresistance at the para-to ferri-magnetic transition in the Sr2FeReO6 double perovskite","authors":"Ramzy Daou , David Sedmidubský , Kyohoon Ahn , Sylvie Hébert , Raul E. Carbonio , Christine Martin , Antoine Maignan","doi":"10.1016/j.solidstatesciences.2025.108100","DOIUrl":"10.1016/j.solidstatesciences.2025.108100","url":null,"abstract":"<div><div>Ferrimagnetic double perovskites provide a rare family of oxides where topological states might be responsible for effects at room temperature. In that respect, the effect of spin orbit coupling on the Sr<sub>2</sub>FeReO<sub>6</sub> electronic structure has been calculated. This allows to predict an induced orbital moment (+0.32 μ<sub>B</sub>) on Re oriented in the opposite direction with respect to the spin component and substantial anomalous Hall and Nernst conductivities. Experimentally, the negative magnetoresistance and positive magnetothermopower of a Sr<sub>2</sub>FeReO<sub>6</sub> polycrystalline sample measured for temperatures below T<sub>C</sub> = 405 K demonstrate that a positive thermoelectric power factor enhancement of +20 % in 9 T is achieved in the ferrimagnetic state at 336 K. However, at that temperature, we estimate that the magnitude of the anomalous Hall conductivity does not exceed 0.1 Ω<sup>−1</sup> cm<sup>−1</sup>, which is much smaller than the calculated value of 33 Ω<sup>−1</sup> cm<sup>−1</sup>. The calculations likewise predict an anomalous Nernst conductivity contribution much larger than the observed experimental one, being below the resolution of our measurement. Several hypotheses are proposed to explain the discrepancies between prediction and experiments.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"170 ","pages":"Article 108100"},"PeriodicalIF":3.3,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145340340","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}
Emerging as eco-friendly and lead-free materials, the double fluoroperovskites Cs2InSbF6 and Cs2CuBiF6 exhibit remarkable potential for next-generation optical and optoelectronic technologies. Through robust first-principles calculations using the WIEN2k code within the TB-mBJ scheme, we confirmed their thermodynamic and mechanical stability, supported by strongly negative formation energies and elastic constants consistent with ductile behavior. Both compounds adopt a stable cubic Fm-3m structure, with tolerance factors close to unity, indicating excellent structural integrity. Cs2InSbF6 features a narrow direct band gap (0.34 eV) and strong optical absorption in the NIR-visible range, making it ideal for infrared sensors, thermal photovoltaics, and photodetectors. In contrast, Cs2CuBiF6 displays a larger indirect band gap (∼2.51 eV), exceptional visible transparency, and intense UV absorption, suggesting potential in UV-protective coatings and high-energy optoelectronics. The optical constants reveal enhanced dielectric response and light–matter interactions, especially for Cs2InSbF6, highlighting their energy-efficient nature. Overall, this study demonstrates that lead-free double fluoroperovskites can be effectively engineered to span different spectral ranges, paving the way for sustainable, high-performance optoelectronic devices.
{"title":"Eco-friendly fluoroperovskites Cs2InSbF6 and Cs2CuBiF6 for advanced optical and optoelectronic technologies","authors":"Djelti Radouan, Benahmedi Lakhdar, Besbes Anissa, Aissani Ali, Bendehiba Sid Ahmed","doi":"10.1016/j.solidstatesciences.2025.108103","DOIUrl":"10.1016/j.solidstatesciences.2025.108103","url":null,"abstract":"<div><div>Emerging as eco-friendly and lead-free materials, the double fluoroperovskites Cs<sub>2</sub>InSbF<sub>6</sub> and Cs<sub>2</sub>CuBiF<strong><sub>6</sub></strong> exhibit remarkable potential for next-generation optical and optoelectronic technologies. Through robust first-principles calculations using the WIEN2k code within the TB-mBJ scheme, we confirmed their thermodynamic and mechanical stability, supported by strongly negative formation energies and elastic constants consistent with ductile behavior. Both compounds adopt a stable cubic Fm-3m structure, with tolerance factors close to unity, indicating excellent structural integrity. Cs<sub>2</sub>InSbF<sub>6</sub> features a narrow direct band gap (0.34 eV) and strong optical absorption in the NIR-visible range, making it ideal for infrared sensors, thermal photovoltaics, and photodetectors. In contrast, Cs<sub>2</sub>CuBiF<sub>6</sub> displays a larger indirect band gap (∼2.51 eV), exceptional visible transparency, and intense UV absorption, suggesting potential in UV-protective coatings and high-energy optoelectronics. The optical constants reveal enhanced dielectric response and light–matter interactions, especially for Cs<sub>2</sub>InSbF<sub>6</sub>, highlighting their energy-efficient nature. Overall, this study demonstrates that lead-free double fluoroperovskites can be effectively engineered to span different spectral ranges, paving the way for sustainable, high-performance optoelectronic devices.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"169 ","pages":"Article 108103"},"PeriodicalIF":3.3,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320319","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 : 2025-10-14DOI: 10.1016/j.solidstatesciences.2025.108102
Waleed Khalid Kadhim , Majeed Ali Habeeb
In recent years, a variety of technical applications, polymer nanocomposite material has recently demonstrated exceptional performance, such as renewable energy, biomedical applications, optoelectronic devices … etc. This research work introduces the synthesis and the characterization of a novel polymer blend PVA-PEG with the addition of percentages SiO2/NiO nanoparticles. The morphological, structural, optical, and antibacterial properties of (PVA-PEG-SiO2-NiO) nanocomposites (NCs) were investigated. The images obtained from the optical microscope demonstrate that the blend's nanoparticle dispersion was consistent, leading to the development of a continuous network inside the polymer matrix. The SEM examination findings show that the surface morphology is uniformly distributed and outstanding. FTIR displays changes in size and shape as well as changes in peak location. Tests of the optical properties of the absorption coefficient, absorbance, dielectric constant (real and actual), refractive index, and optical conductivity displayed a noticeable increase with increasing concentrations of (SiO2-NiO) nanoparticles. In contrast to the permeability, which declines with rising nanoparticle quantity, as for the energy gap, it decreases with an increase in the concentration of (SiO2-NiO) NPs, For indirect permitted and prohibited transitions, the nanocomposites' energy gap (Eg) falls from 4.15 to 2.48 eV and from 3.7 to 2.4 eV, respectively. As for the nonlinear optical parameters (NLO), the values of Urbach energy (EU), static refractive index (no), nonlinear refractive index (n2) and nonlinear optical susceptibility increase from (1.18 eV–2.02 eV), (2.64–3.008), (4.9E-11 to 1.5E-10) and (3.19E-12 to 1.09E-11) respectively, in contrast to the decrease of single-oscillator energy (E0) (29.29–4.86) eV and dispersion energy (ED) (175.93–39.12) eV with the increase of NPS ratios. From the real and imaginary dielectric constant, it is clear that there is an increase in the behavior of both (SELF) and (VELF). The above results for nanostructures (PVA-PEG-SiO2-NiO) indicate prospective materials for optoelectronic devices and nanodevices. The bactericidal activity of the synthesized NCs was evaluated against two types of bacteria, gram-positive Staphylococcus aureus and gram-negative Escherichia coli, by the agar disk diffusion technique. The diameter region of the antibacterial activity index climbed in proportion to the amount of (SiO2-NiO) nanoparticles. This suggests that these nanocomposites have the potential to be employed in a range of antibacterial applications, notably in the food packaging sector.
{"title":"Tailoring the optical absorption, fluorescence and linear/nonlinear optical properties of PVA-PEG loaded with hybrid SiO2 -NiO nanoparticles for optoelectronic and antibacterial activity applications","authors":"Waleed Khalid Kadhim , Majeed Ali Habeeb","doi":"10.1016/j.solidstatesciences.2025.108102","DOIUrl":"10.1016/j.solidstatesciences.2025.108102","url":null,"abstract":"<div><div>In recent years, a variety of technical applications, polymer nanocomposite material has recently demonstrated exceptional performance, such as renewable energy, biomedical applications, optoelectronic devices … etc. This research work introduces the synthesis and the characterization of a novel polymer blend PVA-PEG with the addition of percentages SiO<sub>2</sub>/NiO nanoparticles. The morphological, structural, optical, and antibacterial properties of (PVA-PEG-SiO<sub>2</sub>-NiO) nanocomposites (NCs) were investigated. The images obtained from the optical microscope demonstrate that the blend's nanoparticle dispersion was consistent, leading to the development of a continuous network inside the polymer matrix. The SEM examination findings show that the surface morphology is uniformly distributed and outstanding. FTIR displays changes in size and shape as well as changes in peak location. Tests of the optical properties of the absorption coefficient, absorbance, dielectric constant (real and actual), refractive index, and optical conductivity displayed a noticeable increase with increasing concentrations of (SiO<sub>2</sub>-NiO) nanoparticles. In contrast to the permeability, which declines with rising nanoparticle quantity, as for the energy gap, it decreases with an increase in the concentration of (SiO<sub>2</sub>-NiO) NPs, For indirect permitted and prohibited transitions, the nanocomposites' energy gap (Eg) falls from 4.15 to 2.48 eV and from 3.7 to 2.4 eV, respectively. As for the nonlinear optical parameters (NLO), the values of Urbach energy (E<sub>U</sub>), static refractive index (n<sub>o</sub>), nonlinear refractive index (n<sub>2</sub>) and nonlinear optical susceptibility <span><math><mrow><msup><mi>χ</mi><mrow><mo>(</mo><mn>3</mn><mo>)</mo></mrow></msup></mrow></math></span> increase from (1.18 eV–2.02 eV), (2.64–3.008), (4.9E-11 to 1.5E-10) and (3.19E-12 to 1.09E-11) respectively, in contrast to the decrease of single-oscillator energy (E<sub>0</sub>) (29.29–4.86) eV and dispersion energy (E<sub>D</sub>) (175.93–39.12) eV with the increase of NP<strong><sub>S</sub></strong> ratios. From the real and imaginary dielectric constant, it is clear that there is an increase in the behavior of both (SELF) and (VELF). The above results for nanostructures (PVA-PEG-SiO<sub>2</sub>-NiO) indicate prospective materials for optoelectronic devices and nanodevices. The bactericidal activity of the synthesized NCs was evaluated against two types of bacteria, gram-positive Staphylococcus aureus and gram-negative Escherichia coli, by the agar disk diffusion technique. The diameter region of the antibacterial activity index climbed in proportion to the amount of (SiO<sub>2</sub>-NiO) nanoparticles. This suggests that these nanocomposites have the potential to be employed in a range of antibacterial applications, notably in the food packaging sector.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"169 ","pages":"Article 108102"},"PeriodicalIF":3.3,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320324","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 : 2025-10-10DOI: 10.1016/j.solidstatesciences.2025.108101
Mohamed Amine Hachimi , Amal Tarbi , Mariam El-Mrabet , Hassane Erguig , Anna Zawadzka , Agnieszka Marjanowska , Przemysław Płóciennik , Andriy V. Kityk , Bouchta Sahraoui
Renewable energy technologies have made lead-free double perovskites, particularly Cs2AgBiBr6, promising candidates for next-generation photovoltaic devices. This study combines ab initio density functional theory (DFT) and SCAPS-1D numerical simulations to explore and optimize the structural, electronic, elastic, optical and photovoltaic properties of Cs2AgBiBr6-based solar cells. DFT calculations reveal an indirect bandgap of 1.359 eV using the GGA-PBE approximation, confirming good optical absorption and mechanical stability suitable for device integration. SCAPS-1D simulations were then used to optimize the photovoltaic structure, evaluating various ETLs, HTLs, and absorber thicknesses. The optimal configuration, FTO/WS2/Cs2AgBiBr6/Spiro-OMeTAD/Au, achieved VOC = 1.50 V, JSC = 18.86 mA/cm2, FF = 85.02 %, and PCE = 24.16 %, exceeding experimental performance benchmarks. This theoretical PCE represents an upper efficiency limit under idealized conditions, as real devices are constrained by higher defect densities and interfacial recombination. The combined DFT–SCAPS approach offers a reliable and sustainable framework for designing efficient, lead-free perovskite solar cells with improved performance and environmental compatibility.
{"title":"Combined experimental and numerical approach for the optimization of double Cs2AgBiBr6 perovskite solar cells: Ab initio study, simulation and performance comparison","authors":"Mohamed Amine Hachimi , Amal Tarbi , Mariam El-Mrabet , Hassane Erguig , Anna Zawadzka , Agnieszka Marjanowska , Przemysław Płóciennik , Andriy V. Kityk , Bouchta Sahraoui","doi":"10.1016/j.solidstatesciences.2025.108101","DOIUrl":"10.1016/j.solidstatesciences.2025.108101","url":null,"abstract":"<div><div>Renewable energy technologies have made lead-free double perovskites, particularly Cs<sub>2</sub>AgBiBr<sub>6</sub>, promising candidates for next-generation photovoltaic devices. This study combines ab initio density functional theory (DFT) and SCAPS-1D numerical simulations to explore and optimize the structural, electronic, elastic, optical and photovoltaic properties of Cs<sub>2</sub>AgBiBr<sub>6</sub>-based solar cells. DFT calculations reveal an indirect bandgap of 1.359 eV using the GGA-PBE approximation, confirming good optical absorption and mechanical stability suitable for device integration. SCAPS-1D simulations were then used to optimize the photovoltaic structure, evaluating various ETLs, HTLs, and absorber thicknesses. The optimal configuration, FTO/WS<sub>2</sub>/Cs<sub>2</sub>AgBiBr<sub>6</sub>/Spiro-OMeTAD/Au, achieved V<sub>OC</sub> = 1.50 V, J<sub>SC</sub> = 18.86 mA/cm<sup>2</sup>, FF = 85.02 %, and PCE = 24.16 %, exceeding experimental performance benchmarks. This theoretical PCE represents an upper efficiency limit under idealized conditions, as real devices are constrained by higher defect densities and interfacial recombination. The combined DFT–SCAPS approach offers a reliable and sustainable framework for designing efficient, lead-free perovskite solar cells with improved performance and environmental compatibility.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"169 ","pages":"Article 108101"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320322","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 : 2025-10-10DOI: 10.1016/j.solidstatesciences.2025.108098
B. Vijaya, Santhosh Nallakumar, Ravi Shanker Babu, M. Usha Rani
Solid polymer electrolytes (SPEs) hold significant promise for next generation lithium-ion batteries; however, their widespread application is hindered by low ionic conductivity at ambient temperature and non-uniform ion transport. In this study, a ferroelectric composite was incorporated into a solid polymer matrix based on poly (vinylidene chloride-co-acrylonitrile) (PVdC-co-AN) and polyethylene glycol (PEG) to establish an interfacial electric field that facilitates lithium salt dissociation and promotes uniform ion transport. The composite electrolytes were fabricated using a solution casting technique. Incorporation of barium titanate (BaTiO3) significantly enhanced the electrochemical performance, with the 10 wt% BaTiO3-loaded electrolytes exhibiting a high ionic conductivity of 8.15 × 10−3 S cm−1 and an extended electrochemical stability window of up to 5 V. Furthermore, the electrolytes demonstrated excellent mechanical stability (up to 28 MPa), thermal stability (up to 345 °C), and a high lithium-ion transference number (t+ = 0.83). The piezoelectric effect of the BaTiO3 plays a key role in suppressing lithium dendrite growth by reversing internal charge distribution and reducing local overpotentials. These synergistic properties highlight the potential of the developed composite SPEs as efficient and reliable separators for high performance energy storage applications, offering improved ionic conductivity, enhanced thermal stability, and superior mechanical performance.
{"title":"Ameliorating the electrochemical performance of composite polymer electrolytes: BaTiO3 as a nanofiller in PVdC-co-AN/PEG blends for energy storage applications","authors":"B. Vijaya, Santhosh Nallakumar, Ravi Shanker Babu, M. Usha Rani","doi":"10.1016/j.solidstatesciences.2025.108098","DOIUrl":"10.1016/j.solidstatesciences.2025.108098","url":null,"abstract":"<div><div>Solid polymer electrolytes (SPEs) hold significant promise for next generation lithium-ion batteries; however, their widespread application is hindered by low ionic conductivity at ambient temperature and non-uniform ion transport. In this study, a ferroelectric composite was incorporated into a solid polymer matrix based on poly (vinylidene chloride-co-acrylonitrile) (PVdC-co-AN) and polyethylene glycol (PEG) to establish an interfacial electric field that facilitates lithium salt dissociation and promotes uniform ion transport. The composite electrolytes were fabricated using a solution casting technique. Incorporation of barium titanate (BaTiO<sub>3</sub>) significantly enhanced the electrochemical performance, with the 10 wt% BaTiO<sub>3</sub>-loaded electrolytes exhibiting a high ionic conductivity of 8.15 × 10<sup>−3</sup> S cm<sup>−1</sup> and an extended electrochemical stability window of up to 5 V. Furthermore, the electrolytes demonstrated excellent mechanical stability (up to 28 MPa), thermal stability (up to 345 °C), and a high lithium-ion transference number (t<sub>+</sub> = 0.83). The piezoelectric effect of the BaTiO<sub>3</sub> plays a key role in suppressing lithium dendrite growth by reversing internal charge distribution and reducing local overpotentials. These synergistic properties highlight the potential of the developed composite SPEs as efficient and reliable separators for high performance energy storage applications, offering improved ionic conductivity, enhanced thermal stability, and superior mechanical performance.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"169 ","pages":"Article 108098"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262276","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 : 2025-10-09DOI: 10.1016/j.solidstatesciences.2025.108099
Chen Liu , Guang-Yan Liu , Qing-Li Yu , Min Wang , Yin-Ling Hou , Wen-Min Wang
A new heterometallic [NiII5GdIII] compound with the molecular formula [Ni5Gd (L2−)4(μ-OH)(OAc)2(C3H7OH)2(NO3)2] (1) (Here, ligand H2L is (E)-2-ethoxy-6-(((2-hydroxyphenyl)imino)methyl)phenol) was designed and synthesized via employing a multitoothed Schiff-base ligand with abundant coordination (N/O) atoms. The magnetic investigation implies that the [NiII5GdIII] compound shows large magnetocaloric effect with −ΔSm = 30.02 J kg−1 K−1 under condition T = 2.0 K and ΔH = 7.0 T. What's more, the [NiII5GdIII] compound 1 could efficiently catalyze the cycloaddition reaction of CO2 with various epoxides under green condition, and compound 1 acting as a heterogeneous catalyst can be recycled at least 5 times without obvious loss of catalytic activity.
{"title":"A novel heterometallic [NiII5GdIII] compound showing large magnetocaloric effect and efficient catalytic property for converting of CO2","authors":"Chen Liu , Guang-Yan Liu , Qing-Li Yu , Min Wang , Yin-Ling Hou , Wen-Min Wang","doi":"10.1016/j.solidstatesciences.2025.108099","DOIUrl":"10.1016/j.solidstatesciences.2025.108099","url":null,"abstract":"<div><div>A new heterometallic [Ni<sup>II</sup><sub>5</sub>Gd<sup>III</sup>] compound with the molecular formula [Ni<sub>5</sub>Gd (L<sup>2−</sup>)<sub>4</sub>(<em>μ</em>-OH)(OAc)<sub>2</sub>(C<sub>3</sub>H<sub>7</sub>OH)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>] (<strong>1</strong>) (Here, ligand H<sub>2</sub>L is (E)-2-ethoxy-6-(((2-hydroxyphenyl)imino)methyl)phenol) was designed and synthesized via employing a multitoothed Schiff-base ligand with abundant coordination (N/O) atoms. The magnetic investigation implies that the [Ni<sup>II</sup><sub>5</sub>Gd<sup>III</sup>] compound shows large magnetocaloric effect with −Δ<em>S</em><sub>m</sub> = 30.02 J kg<sup>−1</sup> K<sup>−1</sup> under condition <em>T</em> = 2.0 K and Δ<em>H</em> = 7.0 T. What's more, the [Ni<sup>II</sup><sub>5</sub>Gd<sup>III</sup>] compound <strong>1</strong> could efficiently catalyze the cycloaddition reaction of CO<sub>2</sub> with various epoxides under green condition, and compound <strong>1</strong> acting as a heterogeneous catalyst can be recycled at least 5 times without obvious loss of catalytic activity.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":"169 ","pages":"Article 108099"},"PeriodicalIF":3.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145320321","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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