Journal of Physics and Chemistry of Solids最新文献_第2页

A novel and facile process for preparing green composite poly(ethylene oxide) electrolytes with highly enhanced ionic conductivity and electrochemical stability

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-02-04 DOI: 10.1016/j.jpcs.2025.112615

Wei-Chi Lai, Yong-Hao Mo, Shen-Jhen Tseng

In this study, we propose a novel and simple method to produce green composite polymer electrolytes (CPEs) with significantly enhanced electrochemical performance through electrospinning. Unlike the commonly used method of immersing electrospun polymers in a liquid electrolyte solution, our approach employs a direct blending method by mixing polymer, salt, and solvent to create nanofibrous solid polymer electrolytes. Our method employs water as a solvent and eco-friendly poly (ethylene oxide) (PEO) as the polymer matrix, incorporating varying amounts of environmentally benign inorganic nanofiller silica (SiO₂). The electrospinning process, combined with the addition of SiO₂, induces a noticeable reduction in the crystallinity of PEO, leading to a significant enhancement in ionic conductivity. The electrospun nanofiber CPEs exhibit an impressive maximum ionic conductivity of 4.67 × 10⁻⁴ S cm⁻¹. The addition of SiO₂ to PEO increases conductivity by reducing crystallinity and creating pathways for easier ion movement. Furthermore, linear sweep voltammetry validates that the addition of SiO₂ significantly improves the electrochemical stability of CPEs. Capacitors utilizing our fabricated CPEs with SiO₂ demonstrate superior ideal double-layer capacitor behaviors and high charge-discharge efficiency. This innovative and non-toxic manufacturing process holds promise for developing high-conductivity green CPEs with potential applications in optoelectronic and electrochemical devices.

{"title":"A novel and facile process for preparing green composite poly(ethylene oxide) electrolytes with highly enhanced ionic conductivity and electrochemical stability","authors":"Wei-Chi Lai, Yong-Hao Mo, Shen-Jhen Tseng","doi":"10.1016/j.jpcs.2025.112615","DOIUrl":"10.1016/j.jpcs.2025.112615","url":null,"abstract":"<div><div>In this study, we propose a novel and simple method to produce green composite polymer electrolytes (CPEs) with significantly enhanced electrochemical performance through electrospinning. Unlike the commonly used method of immersing electrospun polymers in a liquid electrolyte solution, our approach employs a direct blending method by mixing polymer, salt, and solvent to create nanofibrous solid polymer electrolytes. Our method employs water as a solvent and eco-friendly poly (ethylene oxide) (PEO) as the polymer matrix, incorporating varying amounts of environmentally benign inorganic nanofiller silica (SiO2). The electrospinning process, combined with the addition of SiO2, induces a noticeable reduction in the crystallinity of PEO, leading to a significant enhancement in ionic conductivity. The electrospun nanofiber CPEs exhibit an impressive maximum ionic conductivity of 4.67 × 10−4 S cm−1. The addition of SiO2 to PEO increases conductivity by reducing crystallinity and creating pathways for easier ion movement. Furthermore, linear sweep voltammetry validates that the addition of SiO2 significantly improves the electrochemical stability of CPEs. Capacitors utilizing our fabricated CPEs with SiO2 demonstrate superior ideal double-layer capacitor behaviors and high charge-discharge efficiency. This innovative and non-toxic manufacturing process holds promise for developing high-conductivity green CPEs with potential applications in optoelectronic and electrochemical devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112615"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical design of 2D hybrid lead-free halide perovskites for photovoltaic applications

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-02-04 DOI: 10.1016/j.jpcs.2025.112619

Huanhuan Li, Biao Ding, Shuai Zhao, Lin Chen

Two-dimensional hybrid halide perovskites are emerging as promising candidates for optoelectronic applications due to their enhanced environmental stability, tunable structure and bandgap, and high quantum efficiency. However, the risk of toxic lead leakage and inherent instability remain significant challenges for the large-scale commercialization of organic-inorganic halide perovskites. In this study, we conducted first-principles investigations into the optoelectronic properties of a series of two-dimensional hybrid lead-free halide perovskite materials, BAMX₂Y₂ (BA = C₄H₉NH₃⁺; M = Sb and Bi; X, YCl, Br, and I) and assessed their photovoltaic performances based on drift-diffusion simulations. The antimony-based compounds BASbI₄, BASbCl₂I₂, and BASbBr₂I₂ are predicted to have desired direct bandgaps within the optimal range and exhibit strong absorption capacity for visible light. Based on these favorable properties, we simulated the photovoltaic performance of thin-film solar cells based on these materials using the SCAPS-1D code, achieving high power conversion efficiencies of 26.15 %, 22.91 %, and 22.31 %, respectively. These results suggest that BASbI₄, BASbBr₂I₂, and BASbCl₂I₂ could serve as potential alternatives to lead-based halide perovskites in photovoltaic devices.

{"title":"Theoretical design of 2D hybrid lead-free halide perovskites for photovoltaic applications","authors":"Huanhuan Li, Biao Ding, Shuai Zhao, Lin Chen","doi":"10.1016/j.jpcs.2025.112619","DOIUrl":"10.1016/j.jpcs.2025.112619","url":null,"abstract":"<div><div>Two-dimensional hybrid halide perovskites are emerging as promising candidates for optoelectronic applications due to their enhanced environmental stability, tunable structure and bandgap, and high quantum efficiency. However, the risk of toxic lead leakage and inherent instability remain significant challenges for the large-scale commercialization of organic-inorganic halide perovskites. In this study, we conducted first-principles investigations into the optoelectronic properties of a series of two-dimensional hybrid lead-free halide perovskite materials, BAMX2Y2 (BA = C4H9NH3+; M = Sb and Bi; X, Y<img>Cl, Br, and I) and assessed their photovoltaic performances based on drift-diffusion simulations. The antimony-based compounds BASbI4, BASbCl2I2, and BASbBr2I2 are predicted to have desired direct bandgaps within the optimal range and exhibit strong absorption capacity for visible light. Based on these favorable properties, we simulated the photovoltaic performance of thin-film solar cells based on these materials using the SCAPS-1D code, achieving high power conversion efficiencies of 26.15 %, 22.91 %, and 22.31 %, respectively. These results suggest that BASbI4, BASbBr2I2, and BASbCl2I2 could serve as potential alternatives to lead-based halide perovskites in photovoltaic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112619"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational insights to electron-phonon and phonon-phonon interactions in AgX (X = Br, Cl): Refining thermoelectric property predictions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-02-04 DOI: 10.1016/j.jpcs.2025.112620

Jeet Kumar Brahma, Farrukh Khalid, Pankaj Kalita

The constant relaxation time (CRT) approach for assessing electronic transport in semiconductors inadequately accounts for the carrier scattering effects. This study investigates electron-phonon (el-ph) and phonon-phonon (ph-ph) interactions in AgX (X = Br, Cl) using GW-approximated Kohn-Sham eigenstates, offering refined insights into the theoretically predicted thermoelectric properties by addressing disparities in electron and hole scatterings. The results reveal prevalence of weak el-ph coupling, dominated by small-angle backscattering of charge carriers, with limited forward scatterings driven by a few highly interacting longitudinal optical (LO) phonons associated with wavevectors near the Brillouin zone center. The materials demonstrate a significant difference in hole and electron scattering rates—approximately 12:1 in AgBr and 9:1 in AgCl between 300 and 600 K—attributable to substantial variance in the density of states at the band edges. Additionally, the analysis of three-phonon interactions establishes a notable association of high-frequency longitudinal acoustic and optical phonons with high scattering rates, which contribute to the ultralow lattice thermal conductivities of these materials. The refined calculations predict maximum zT values for the p-type variants, reaching 0.91 (3.44) in AgBr and 1.71 (4.32) in AgCl at 300 K (600 K). These findings showcase the limitations of the CRT approximation in describing scattering processes in AgX (X = Br, Cl) and highlight the true potential of these compounds for thermoelectric applications.

{"title":"Computational insights to electron-phonon and phonon-phonon interactions in AgX (X = Br, Cl): Refining thermoelectric property predictions","authors":"Jeet Kumar Brahma, Farrukh Khalid, Pankaj Kalita","doi":"10.1016/j.jpcs.2025.112620","DOIUrl":"10.1016/j.jpcs.2025.112620","url":null,"abstract":"<div><div>The constant relaxation time (CRT) approach for assessing electronic transport in semiconductors inadequately accounts for the carrier scattering effects. This study investigates electron-phonon (el-ph) and phonon-phonon (ph-ph) interactions in AgX (X = Br, Cl) using GW-approximated Kohn-Sham eigenstates, offering refined insights into the theoretically predicted thermoelectric properties by addressing disparities in electron and hole scatterings. The results reveal prevalence of weak el-ph coupling, dominated by small-angle backscattering of charge carriers, with limited forward scatterings driven by a few highly interacting longitudinal optical (LO) phonons associated with wavevectors near the Brillouin zone center. The materials demonstrate a significant difference in hole and electron scattering rates—approximately 12:1 in AgBr and 9:1 in AgCl between 300 and 600 K—attributable to substantial variance in the density of states at the band edges. Additionally, the analysis of three-phonon interactions establishes a notable association of high-frequency longitudinal acoustic and optical phonons with high scattering rates, which contribute to the ultralow lattice thermal conductivities of these materials. The refined calculations predict maximum zT values for the p-type variants, reaching 0.91 (3.44) in AgBr and 1.71 (4.32) in AgCl at 300 K (600 K). These findings showcase the limitations of the CRT approximation in describing scattering processes in AgX (X = Br, Cl) and highlight the true potential of these compounds for thermoelectric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112620"},"PeriodicalIF":4.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Single-crystal LiMNC532 synthesized from mixed hydroxide precipitate (MHP) via co-precipitation-sintering route for enhanced lithium-ion battery lifespan

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-02-03 DOI: 10.1016/j.jpcs.2025.112614

Adrian Nur , Rosana Budi Setyawati , Widiyastuti , Sudaryanto , Miftakhul Hakam , Agus Purwanto

Single-crystal-Lithium Nickel Manganese Cobalt Oxide (SC-LiNMC) cathode material exhibits superior mechanical, thermal, and cyclic stability owing to its distinctive structural characteristics. Herein, we report a novel approach to synthesize SC-LiNMC532 from a low-cost nickel source of Mixed Hydroxide Precipitate (MHP). The transformation of MHP into SC-LiMNC532 through a co-precipitation process, followed by sintering at temperatures ranging from 800 °C to 950 °C for a duration of 10 h. Based on TEM characterization, the SAED pattern of the as-prepared sample sintering at 950 °C (MHP-S950) reveals spot patterns with a distinct zone axis, suggesting that the particle possesses a single crystal structure of LiNMC532. The morphology of SC-LiMNC532 exhibited a truncated octahedral shape, with an average particle diameter of 1.782 μm. Furthermore, electrochemical testing demonstrated that the SC-LiMNC532 exhibited superior performance compared to other samples. Specifically, it exhibited a specific capacity of 154 mAh.g⁻¹ and maintained a capacity retention of 70.45 % after 500 cycles. Additionally, SC-LiMNC532 demonstrated the high-capacity retention of 75.57 % and 80.95 % of its initial capacity during charging and discharging at a current rate of 3C, respectively.

{"title":"Single-crystal LiMNC532 synthesized from mixed hydroxide precipitate (MHP) via co-precipitation-sintering route for enhanced lithium-ion battery lifespan","authors":"Adrian Nur , Rosana Budi Setyawati , Widiyastuti , Sudaryanto , Miftakhul Hakam , Agus Purwanto","doi":"10.1016/j.jpcs.2025.112614","DOIUrl":"10.1016/j.jpcs.2025.112614","url":null,"abstract":"<div><div>Single-crystal-Lithium Nickel Manganese Cobalt Oxide (SC-LiNMC) cathode material exhibits superior mechanical, thermal, and cyclic stability owing to its distinctive structural characteristics. Herein, we report a novel approach to synthesize SC-LiNMC532 from a low-cost nickel source of Mixed Hydroxide Precipitate (MHP). The transformation of MHP into SC-LiMNC532 through a co-precipitation process, followed by sintering at temperatures ranging from 800 °C to 950 °C for a duration of 10 h. Based on TEM characterization, the SAED pattern of the as-prepared sample sintering at 950 °C (MHP-S950) reveals spot patterns with a distinct zone axis, suggesting that the particle possesses a single crystal structure of LiNMC532. The morphology of SC-LiMNC532 exhibited a truncated octahedral shape, with an average particle diameter of 1.782 μm. Furthermore, electrochemical testing demonstrated that the SC-LiMNC532 exhibited superior performance compared to other samples. Specifically, it exhibited a specific capacity of 154 mAh.g−1 and maintained a capacity retention of 70.45 % after 500 cycles. Additionally, SC-LiMNC532 demonstrated the high-capacity retention of 75.57 % and 80.95 % of its initial capacity during charging and discharging at a current rate of 3C, respectively.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112614"},"PeriodicalIF":4.3,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Energy harvesting from Cs2CuBiX6 solar cells: A comparison of efficiency and improvement

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-02-02 DOI: 10.1016/j.jpcs.2025.112611

Mohammad Mohsin, Mirza Intisar Anan, Pran Gopal Datta, Kaushik Das, Md Wahid Al Islam, Arnab Barua Niloy, Mayaj Al Razy, Mohammad Abdul Alim

This study assessed the optical characteristics of the Cs₂CuBiX₆ (X = Cl, Br, I) perovskite absorber layer employing density functional theory (DFT). A computational analysis was conducted using SCAPS 1D to examine the performance of Cs₂CuBiX₆ (X = Cl, Br, I) with variations in halide composition. The optimal electron and hole transport layers were chosen for the respective active layers. Furthermore, carrier concentration and defect density analyses were conducted to determine optimal values. The modeling findings reveal that the appropriate thickness for the absorption layers is 200 nm for Cs₂CuBiI₆ and 150 nm for both Cs₂CuBiBr₆ and Cs₂CuBiCl₆. The corresponding ideal acceptor densities were found to be 10¹⁹ cm⁻³ for all three configurations of Cs₂CuBiX₆ (X = Cl, Br, I), while the corresponding ideal donor densities were 10¹⁷ cm⁻³, 10¹⁸ cm⁻³, and 10¹⁶ cm⁻³ for Cs₂CuBiI₆, Cs₂CuBiCl₆, and Cs₂CuBiBr₆ respectively. The corresponding ideal defect densities were 10¹⁵ cm⁻³, 10¹⁴ cm⁻³, and 10¹⁵ cm⁻³ for Cs₂CuBiI₆, Cs₂CuBiCl₆, and Cs₂CuBiBr_6, respectively. The computed efficiencies of the solar cells for the enhanced model with optimal transport layers were 30.74 % for Cs₂CuBiI₆, 30.65 % for Cs₂CuBiCl₆, and 21.25 % for Cs₂CuBiBr₆. Theoretical findings will serve as a catalyst for photovoltaic researchers to pursue experimental development of these materials.

{"title":"Energy harvesting from Cs2CuBiX6 solar cells: A comparison of efficiency and improvement","authors":"Mohammad Mohsin, Mirza Intisar Anan, Pran Gopal Datta, Kaushik Das, Md Wahid Al Islam, Arnab Barua Niloy, Mayaj Al Razy, Mohammad Abdul Alim","doi":"10.1016/j.jpcs.2025.112611","DOIUrl":"10.1016/j.jpcs.2025.112611","url":null,"abstract":"<div><div>This study assessed the optical characteristics of the Cs2CuBiX6 (X = Cl, Br, I) perovskite absorber layer employing density functional theory (DFT). A computational analysis was conducted using SCAPS 1D to examine the performance of Cs2CuBiX6 (X = Cl, Br, I) with variations in halide composition. The optimal electron and hole transport layers were chosen for the respective active layers. Furthermore, carrier concentration and defect density analyses were conducted to determine optimal values. The modeling findings reveal that the appropriate thickness for the absorption layers is 200 nm for Cs2CuBiI6 and 150 nm for both Cs2CuBiBr6 and Cs2CuBiCl6. The corresponding ideal acceptor densities were found to be 1019 cm⁻³ for all three configurations of Cs2CuBiX6 (X = Cl, Br, I), while the corresponding ideal donor densities were 1017 cm⁻³, 1018 cm⁻³, and 1016 cm⁻³ for Cs2CuBiI6, Cs2CuBiCl6, and Cs2CuBiBr6 respectively. The corresponding ideal defect densities were 1015 cm⁻³, 1014 cm⁻³, and 1015 cm⁻³ for Cs2CuBiI6, Cs2CuBiCl6, and Cs2CuBiBr6, respectively. The computed efficiencies of the solar cells for the enhanced model with optimal transport layers were 30.74 % for Cs2CuBiI6, 30.65 % for Cs2CuBiCl6, and 21.25 % for Cs2CuBiBr6. Theoretical findings will serve as a catalyst for photovoltaic researchers to pursue experimental development of these materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112611"},"PeriodicalIF":4.3,"publicationDate":"2025-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dielectric and dynamical properties of ABO3 (A = Li, Na; BV, Nb): A comparative first-principles study

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-31 DOI: 10.1016/j.jpcs.2025.112595

Mohamed Khedidji , Mouloud Dahmane , Mohamed Trari

To enhance the understanding of the characteristics and underlying microscopic physics of ferroelectric and hyperferroelectric instabilities in the trigonal structure of LiNbO₃-type oxides, we performed a comparative study of the lattice dynamical properties of LiNbO₃, LiVO₃, and NaVO₃ using first-principles computations. The behavior of both instabilities under increasing hydrostatic pressure is also investigated. The calculated dielectric constants (ε_∞) are 6.81 for LiNbO₃, 16.00 for LiVO₃, and 14.60 for NaVO₃, highlighting the significant impact of B-site cation substitution on the dielectric response of these compounds. The calculated phonon dispersion curves reveal the dependence of ferroelectric instabilities on A and B cation substitutions. Under hydrostatic pressure, ferroelectricity is consistently enhanced, unlike perovskites such as BaTiO₃. Via the analysis of the real-space interatomic force constants, we show that the difference in the phonon dispersion arises from the change in the A on-site IFC and the cation-oxygen IFCs, which further drives the change of the dynamics under pressure. This study offers insights into the tunability of hyperferroelectricity in LiNbO₃-type materials.

{"title":"Dielectric and dynamical properties of ABO3 (A = Li, Na; BV, Nb): A comparative first-principles study","authors":"Mohamed Khedidji , Mouloud Dahmane , Mohamed Trari","doi":"10.1016/j.jpcs.2025.112595","DOIUrl":"10.1016/j.jpcs.2025.112595","url":null,"abstract":"<div><div>To enhance the understanding of the characteristics and underlying microscopic physics of ferroelectric and hyperferroelectric instabilities in the trigonal structure of LiNbO3-type oxides, we performed a comparative study of the lattice dynamical properties of LiNbO3, LiVO3, and NaVO3 using first-principles computations. The behavior of both instabilities under increasing hydrostatic pressure is also investigated. The calculated dielectric constants (ε∞) are 6.81 for LiNbO3, 16.00 for LiVO3, and 14.60 for NaVO3, highlighting the significant impact of B-site cation substitution on the dielectric response of these compounds. The calculated phonon dispersion curves reveal the dependence of ferroelectric instabilities on A and B cation substitutions. Under hydrostatic pressure, ferroelectricity is consistently enhanced, unlike perovskites such as BaTiO3. Via the analysis of the real-space interatomic force constants, we show that the difference in the phonon dispersion arises from the change in the A on-site IFC and the cation-oxygen IFCs, which further drives the change of the dynamics under pressure. This study offers insights into the tunability of hyperferroelectricity in LiNbO3-type materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112595"},"PeriodicalIF":4.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From complex to cleanup: PMA-modified zirconium ceftriaxone complex as a novel precursor to ZrMo₂O₈ nanoparticles for Rhodamine B adsorption

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-31 DOI: 10.1016/j.jpcs.2025.112609

Mohamed I. Said, Fatma Sayed, Mohamed A. El Gahami

Global environmental problems are one of the biggest threats to humanity today. These problems include water contamination, which is made worse by the economy's and industry's rapid growth. We describe in this work a new method for synthesis of ZrMo₂O₈ nanoparticles (NPs) by employing a phosphomolybdic acid (PMA)-modified zirconium ceftriaxone complex as a precursor. The precursor was thermally decomposed for 2 h at 600 °C, producing ZrMo₂O₈ NPs. Using transmission electron microscopy (TEM) and X-ray diffraction (XRD), the structural and morphological characteristics of the produced NPs were described. ZrMo₂O₈ NPs had a dense spherical structure with an average diameter of 25.2 nm. The surface characteristics of the modified complex and the resulting ZrMo₂O₈ NPs were investigated via nitrogen adsorption-desorption. Their specific surface areas were determined using the BET method to be 22.4 m²/g and 21.7 m²/g, respectively. Remarkably, ZrMo₂O₈ NPs showed a greater pore volume of 0.041 cm³/g and a larger pore width of 2.26 nm. Conversely, the modified complex had a pore volume of 0.023 cm³/g and a pore width of 2.06 nm. The adsorption efficiency of the ZrMo₂O₈ NPs was tested for the removal of Rhodamine B dye (RhB) from aqueous solutions. The adsorption studies indicated that the ZrMo₂O₈ NPs (50 mg) show rapid RhB adsorption (50 mL of 5.0 ppm), 95 % removal efficiency was attained in 180 min at pH 7. The highest adsorption capacity of 9.5 mg/g was observed when using 15 mg of ZrMo₂O₈ and 50 mL of 10.0 ppm RhB dye at pH 7. The studies of linear and non-linear kinetics showed that the adsorption mechanism is best described by pseudo-second-order model. The reusability of ZrMo₂O₈ NPs was examined over several cycles. Only a slight decrease in removal efficiency was observed, with removal efficacy reached 90 % after four cycles. Our results showed that the PMA-modified zirconium ceftriaxone complex is an effective precursor for producing ZrMo₂O₈ NPs. Furthermore, the nanoparticles are highly efficient adsorbents for the dye removal applications.

{"title":"From complex to cleanup: PMA-modified zirconium ceftriaxone complex as a novel precursor to ZrMo₂O₈ nanoparticles for Rhodamine B adsorption","authors":"Mohamed I. Said, Fatma Sayed, Mohamed A. El Gahami","doi":"10.1016/j.jpcs.2025.112609","DOIUrl":"10.1016/j.jpcs.2025.112609","url":null,"abstract":"<div><div>Global environmental problems are one of the biggest threats to humanity today. These problems include water contamination, which is made worse by the economy's and industry's rapid growth. We describe in this work a new method for synthesis of ZrMo2O8 nanoparticles (NPs) by employing a phosphomolybdic acid (PMA)-modified zirconium ceftriaxone complex as a precursor. The precursor was thermally decomposed for 2 h at 600 °C, producing ZrMo2O8 NPs. Using transmission electron microscopy (TEM) and X-ray diffraction (XRD), the structural and morphological characteristics of the produced NPs were described. ZrMo2O8 NPs had a dense spherical structure with an average diameter of 25.2 nm. The surface characteristics of the modified complex and the resulting ZrMo2O8 NPs were investigated via nitrogen adsorption-desorption. Their specific surface areas were determined using the BET method to be 22.4 m2/g and 21.7 m2/g, respectively. Remarkably, ZrMo2O8 NPs showed a greater pore volume of 0.041 cm³/g and a larger pore width of 2.26 nm. Conversely, the modified complex had a pore volume of 0.023 cm³/g and a pore width of 2.06 nm. The adsorption efficiency of the ZrMo2O8 NPs was tested for the removal of Rhodamine B dye (RhB) from aqueous solutions. The adsorption studies indicated that the ZrMo2O8 NPs (50 mg) show rapid RhB adsorption (50 mL of 5.0 ppm), 95 % removal efficiency was attained in 180 min at pH 7. The highest adsorption capacity of 9.5 mg/g was observed when using 15 mg of ZrMo2O8 and 50 mL of 10.0 ppm RhB dye at pH 7. The studies of linear and non-linear kinetics showed that the adsorption mechanism is best described by pseudo-second-order model. The reusability of ZrMo2O8 NPs was examined over several cycles. Only a slight decrease in removal efficiency was observed, with removal efficacy reached 90 % after four cycles. Our results showed that the PMA-modified zirconium ceftriaxone complex is an effective precursor for producing ZrMo2O8 NPs. Furthermore, the nanoparticles are highly efficient adsorbents for the dye removal applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112609"},"PeriodicalIF":4.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143333593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advancing heteroatom-enhanced A-DA’D-A pentacyclic small molecule-based acceptors to improve the optoelectronic characteristics for organic photovoltaics

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-31 DOI: 10.1016/j.jpcs.2025.112610

Ayesha Ghaffar , Muhammad Adnan , Zobia Irshad , Riaz Hussain , Aqsa Ghaffar , Hany W. Darwish , Fakhar Hussain , Mahmood Ahmed , Jongchul Lim

Heteroatom side-chain engineering of small-molecule-based (SMs) non-fullerene acceptors (NFAs) is considered a promising material in fabricating high-efficiency organic solar cells (OSCs). The SMs-based NFAs can potentially enhance optical and photovoltaic performances, speeding up the advancement in fabricating efficient OSCs. Here, we proficiently designed eight highly conjugated A−D−A−D−A molecules (AYU-1 to AYU-8). An in-depth study has investigated the structure-property relationship and the impact of heteroatom side-chain engineering. We performed advanced quantum chemical simulations employing density functional theory (DFT) and time-dependent (DFT) methods to examine the structural, quantum mechanical, and chemical parameters. Furthermore, we deeply investigated the hidden potential of this designed AYU-1 to AYU-8 series and synthetic reference molecule AYU-R. For this, we intensively explored the frontier molecular orbitals, binding and excitation energies, reorganization energies, transition density matrix, the density of states, and light harvesting efficiency analysis have been performed. Moreover, we also estimated the optical, optoelectronics, and photovoltaic properties of AYU-R and the designed AYU-1 to AYU-8 series. The optical analysis revealed that the designed series exhibited a bathochromic shift and is highly red-shifted in absorption maxima λ_max (688.95–795.69 nm) with a reduced optical bandgap of (1.91–1.99 eV) as compared to the AYU-R (2.09 eV). Furthermore, the charge transfer analysis of AYU-2:PTB7-Th presented a significant charge shifting at the HOMO (AYU-2) to LUMO (PTB7-Th) interface. Interestingly, the developed series (AYU-1 to AYU-8) demonstrated a superior optoelectronic performance than our reference compound, AYU-R.

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引用次数: 0

Ramifications of co-substitution on crystal structure and optical performance of RT synthesized Cs1-xPbI3-x - xRbCl (x=0 to 0.8) solid solutions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-28 DOI: 10.1016/j.jpcs.2025.112599

Niloy Basu , Lokanath Mohapatra , Ayyappan Sathya , K.R.S. Preethi Meher

δ-CsPbI₃, a stable yellow-colored and orthorhombic polymorph of CsPbI_3, has been subjected to compositional engineering by incorporating stoichiometric amounts of RbCl via mechanochemical synthesis method. Such developed compositions Cs_1-xPbI_3-x-xRbCl that facilitates both cation/anion exchange, have been explored for their in-depth structural modification and optical properties. The bond distances were obtained through Rietveld refinement of the high-resolution X-ray diffraction data. The distortion index calculated for the Pb–I octahedra increased from 0.017 for x = 0 to 0.021 for x = 0.8 indicating stronger distortion in the lattice with RbCl incorporation. Absorption wavelength of the compositions shifted to lower wavelengths with increase in x. Resultantly, band gap calculated (E_g) also increased from 2.41 eV to 2.73 eV with increase in x – which affirms the narrowing of bands via small dopants. Photoluminescence studies carried out on the as-synthesized solid solutions showed single emission around 567 nm for x = 0; whereas two emission wavelengths observed around 515 nm and 577 nm (green region) for x = 0.2 to 0.8. Better PL intensities observed exclusively for the RbCl substituted compositions may be attributed to the defect-mediated suppression of non-radiative process. ⁠⁠⁠⁠⁠⁠⁠⁠⁠⁠⁠⁠⁠⁠

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引用次数: 0

Reduction process and energy transfer from Eu3+/Sm3+ co-doped Sr2MgSi2O7 phosphors by heat treatment in 100% H2 gas environment

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-28 DOI: 10.1016/j.jpcs.2025.112591

Nguyen Thi Quynh Lien , Le Xuan Hung , Nguyen Thi Phuong Thao , Tran Thi Hong , Trinh Ngoc Dat , Nguyen Ngoc Trac , Phan Van Do , Ho Van Tuyen

<div><div>In this work, we investigate and report the reduction of Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math>/Sm<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> doped Sr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>MgSi<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>O<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math> material in 100% H<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> gas. Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math>/Sm<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> doped and co-doped Sr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>MgSi<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>O<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math> materials were fabricated by solid-state reaction method at 1250°C. The structure and surface morphology of the prepared samples were estimated by X-ray diffraction and SEM images. The Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> and Sm<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> singly doped samples, Sr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>MgSi<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>O<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math>:1.0mol% Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> (SM-1.0Eu) and Sr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>MgSi<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>O<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math>:1.0mol% Sm<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> (SM-1.0Sm), were annealed in 100% H<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> gas with different conditions of the annealing temperature and time to estimate the reduction of Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math>/Sm<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> into Eu<math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math>/Sm<math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math>. The result indicated that the Eu<math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math> ions in Sr<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>MgSi<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>O<math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math> host l

引用次数: 0