Journal of Physics and Chemistry of Solids最新文献_第10页

Solvothermally synthesized nanocrystalline CoSb3: Insights into lattice dynamics, thermal stability, and thermal conductivity

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-22 DOI: 10.1016/j.jpcs.2025.112587

Abhipsa Mohanty , Pratap Kumar Deheri , Jayakrishna Khatei , Sagar Mallick , Dibyaranjan Rout , Gopal K. Pradhan

Binary skutterudite CoSb₃ is considered as one of the most promising thermoelectric (TE) materials for power generation. However, relatively high thermal conductivity limits its application. The nanocrystalline phase addresses this issue by introducing numerous grain boundaries that scatter phonons and hinder their movement. This phonon scattering diminishes the material's heat conduction capability, effectively lowering its thermal conductivity while possibly preserving or improving its electrical properties. Hence, in search for lower thermal conductivity, we have successfully synthesized nanocrystalline CoSb₃ with an average grain size of ∼60 nm using solvothermal method. The nanocrystalline nature of the CoSb₃ powder is confirmed through various characterization techniques, including X-ray diffraction, high resolution transmission electron microscopy, and Raman spectroscopy. Our study focuses on understanding the temperature-dependent phase stability and lattice dynamics of nanocrystalline CoSb₃ skutterudites using Raman scattering. Raman spectroscopy reveals that the skutterudite phase in the nanocrystalline form remains stable up to 653 K, after which secondary phases start to develop due to oxidation in the air. Additionally, we discuss the temperature dependent Raman frequency shift for individual optical phonon modes that emphasizes the necessity of using mode-dependent parameters for the modelling of lattice thermal conductivity.

{"title":"Solvothermally synthesized nanocrystalline CoSb3: Insights into lattice dynamics, thermal stability, and thermal conductivity","authors":"Abhipsa Mohanty , Pratap Kumar Deheri , Jayakrishna Khatei , Sagar Mallick , Dibyaranjan Rout , Gopal K. Pradhan","doi":"10.1016/j.jpcs.2025.112587","DOIUrl":"10.1016/j.jpcs.2025.112587","url":null,"abstract":"<div><div>Binary skutterudite CoSb<sub>3</sub> is considered as one of the most promising thermoelectric (TE) materials for power generation. However, relatively high thermal conductivity limits its application. The nanocrystalline phase addresses this issue by introducing numerous grain boundaries that scatter phonons and hinder their movement. This phonon scattering diminishes the material's heat conduction capability, effectively lowering its thermal conductivity while possibly preserving or improving its electrical properties. Hence, in search for lower thermal conductivity, we have successfully synthesized nanocrystalline CoSb<sub>3</sub> with an average grain size of ∼60 nm using solvothermal method. The nanocrystalline nature of the CoSb<sub>3</sub> powder is confirmed through various characterization techniques, including X-ray diffraction, high resolution transmission electron microscopy, and Raman spectroscopy. Our study focuses on understanding the temperature-dependent phase stability and lattice dynamics of nanocrystalline CoSb<sub>3</sub> skutterudites using Raman scattering. Raman spectroscopy reveals that the skutterudite phase in the nanocrystalline form remains stable up to 653 K, after which secondary phases start to develop due to oxidation in the air. Additionally, we discuss the temperature dependent Raman frequency shift for individual optical phonon modes that emphasizes the necessity of using mode-dependent parameters for the modelling of lattice thermal conductivity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112587"},"PeriodicalIF":4.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101679","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-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112585

Muhammad Zahir Iqbal , Sajid Khan , Abdulrhman M. Alsharari , Muhammad Shakil , Amir Muhammad Afzal , Abhinav Kumar , Nacer Badi , Vijayalaxmi Mishra , A. Dahshan

The rising demand for sustainable energy has accelerated the search for multifunctional materials that support both energy conversion and storage with high efficiency. This study investigates the potential of MoS₂, a transition metal dichalcogenide, as a cost-effective and scalable alternative to noble metals, such as platinum or gold, for high-performance energy conversion and storage applications. We analyzed MoS₂ structural, electrochemical, and photovoltaic properties through density functional theory (DFT) calculations, bandgap analysis, revealing a direct bandgap of ∼1.8 eV. UV–Vis spectroscopy properties of the material under study. When incorporated into solar cell device a PCE of 2.3 % is achieved. Similarly, for energy storage applications, cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) are employed by recording specific capacity of 703 C/g. Moreover, linear and quadratic fittings were embraced to distinguish capacitive and diffusive charge storage contributions, offering new insights into underlying mechanisms. These findings emphasize the versatility of MoS₂ for next-generation renewable energy devices and highlight pathways for optimizing its performance through doping and composite material strategies.

{"title":"Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors","authors":"Muhammad Zahir Iqbal , Sajid Khan , Abdulrhman M. Alsharari , Muhammad Shakil , Amir Muhammad Afzal , Abhinav Kumar , Nacer Badi , Vijayalaxmi Mishra , A. Dahshan","doi":"10.1016/j.jpcs.2025.112585","DOIUrl":"10.1016/j.jpcs.2025.112585","url":null,"abstract":"<div><div>The rising demand for sustainable energy has accelerated the search for multifunctional materials that support both energy conversion and storage with high efficiency. This study investigates the potential of MoS<sub>2</sub>, a transition metal dichalcogenide, as a cost-effective and scalable alternative to noble metals, such as platinum or gold, for high-performance energy conversion and storage applications. We analyzed MoS<sub>2</sub> structural, electrochemical, and photovoltaic properties through density functional theory (DFT) calculations, bandgap analysis, revealing a direct bandgap of ∼1.8 eV. UV–Vis spectroscopy properties of the material under study. When incorporated into solar cell device a PCE of 2.3 % is achieved. Similarly, for energy storage applications, cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) are employed by recording specific capacity of 703 C/g. Moreover, linear and quadratic fittings were embraced to distinguish capacitive and diffusive charge storage contributions, offering new insights into underlying mechanisms. These findings emphasize the versatility of MoS<sub>2</sub> for next-generation renewable energy devices and highlight pathways for optimizing its performance through doping and composite material strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112585"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102062","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

Lanthanum-based metal-organic framework nanorods for removal of dye pollutants with machine language predictions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112580

Madappa C. Maridevaru , Aiswarya Konchery , Sanjhana Anandan , Vetriselvi Thirunavukarasu , Abdullah Al Souwaileh , Jerry J. Wu , Sambandam Anandan

According to the excellent redox and optical properties that may be tuned, lanthanum (La) is a material that is frequently employed in catalytic applications. In this instance, an exciting metal-organic framework made of lanthanum metal was produced using an effortless ultrasonic method using organic ligands like Benzene-1,3,5-tricarboxylic acid (BTC). UV–vis DRS, XPS, powder XRD, and FE-SEM are utilized to evaluate the La(1,3,5-BTC)(H₂O)₆ (La-BTC) metal-organic frameworks substance to show their optical absorption functions, chemical constitution, crystalline characteristics, and microscopic characteristics. Considering a band gap energy of 2.91 eV, La-BTC MOF has a shape resembling a nanorod and is capable of optical absorption in the range of the visible spectrum. During visible photon exposure with a light intensity of 80,600 lx, the photocatalytic decomposition of Methylene blue (MB) dye was conducted to test the photocatalytic effectiveness of La-BTC nanostructures. The La-BTC MOF resulted in the optimal degradation of the MB dye with an effective efficiency of 96.6 % within 180 min and corresponds to a pseudo-first-order mechanism exhibiting rate constants in the subsequent order: Photocatalysis (0.0196 min⁻¹) > Adsorption (0.0027 min⁻¹) > Photolysis (0.0003 min⁻¹). Our findings show that the La-BTC MOF nanostructures' active sites are the primary factor influencing their capacity to remove dye preferentially. Besides emphasizing here, machine language's value in advancing experimental insights and validating photocatalytic performance.

{"title":"Lanthanum-based metal-organic framework nanorods for removal of dye pollutants with machine language predictions","authors":"Madappa C. Maridevaru , Aiswarya Konchery , Sanjhana Anandan , Vetriselvi Thirunavukarasu , Abdullah Al Souwaileh , Jerry J. Wu , Sambandam Anandan","doi":"10.1016/j.jpcs.2025.112580","DOIUrl":"10.1016/j.jpcs.2025.112580","url":null,"abstract":"<div><div>According to the excellent redox and optical properties that may be tuned, lanthanum (La) is a material that is frequently employed in catalytic applications. In this instance, an exciting metal-organic framework made of lanthanum metal was produced using an effortless ultrasonic method using organic ligands like Benzene-1,3,5-tricarboxylic acid (BTC). UV–vis DRS, XPS, powder XRD, and FE-SEM are utilized to evaluate the La(1,3,5-BTC)(H<sub>2</sub>O)<sub>6</sub> (La-BTC) metal-organic frameworks substance to show their optical absorption functions, chemical constitution, crystalline characteristics, and microscopic characteristics. Considering a band gap energy of 2.91 eV, La-BTC MOF has a shape resembling a nanorod and is capable of optical absorption in the range of the visible spectrum. During visible photon exposure with a light intensity of 80,600 lx, the photocatalytic decomposition of Methylene blue (MB) dye was conducted to test the photocatalytic effectiveness of La-BTC nanostructures. The La-BTC MOF resulted in the optimal degradation of the MB dye with an effective efficiency of 96.6 % within 180 min and corresponds to a pseudo-first-order mechanism exhibiting rate constants in the subsequent order: Photocatalysis (0.0196 min<sup>−1</sup>) > Adsorption (0.0027 min<sup>−1</sup>) > Photolysis (0.0003 min<sup>−1</sup>). Our findings show that the La-BTC MOF nanostructures' active sites are the primary factor influencing their capacity to remove dye preferentially. Besides emphasizing here, machine language's value in advancing experimental insights and validating photocatalytic performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112580"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099089","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

Two steps hydrothermal synthesis of MoS2 - ZnO hybrid for the enhancement in electrocatalytic hydrogen evolution reaction

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112588

A. Dhariwal , D. Banerjee , N. Sen , K. Mitra , S. Bhowmick , K.K. Chattopadhyay

The present work reports the successful synthesis of MoS₂–ZnO hybrid using a two-step hydrothermal method. The properties of the synthesized samples were characterized by X-ray diffraction (XRD), field emission scanning electron microscopes (FESEM), X-ray photoelectron spectroscopy (XPS), Fourier transformed infrared (FTIR) and energy-dispersive x-ray (EDX) analysis.

FESEM results confirmed the successful synthesis of the MoS₂–ZnO hybrids. XRD analysis indicated high crystallinity and purity of the MoS₂–ZnO composites. The oxidation states of the different elements in the hybrid sample were confirmed from the XPS study.

The synthesized hybrid sample showed promise for its use as an electro-catalyst during the evolution of hydrogen by hydrogen evolution reaction (HER), which is much better compared to both the pure MoS₂ and ZnO. The betterment has been confirmed from the linear sweep voltammetry that showed the hybrid exhibited a high exchange current density, whereas the values of overpotential for pure MoS₂, ZnO, and hybrid, respectively, came as 428, 427, and 420 mV. Additionally, the small Tafel slope of 283 mV/dec for the hybrid sample indicates its efficiency as an electrocatalyst for practical HER applications. The least value of onset potential (−0.111 V) for the hybrid sample also supports the above claim.

{"title":"Two steps hydrothermal synthesis of MoS2 - ZnO hybrid for the enhancement in electrocatalytic hydrogen evolution reaction","authors":"A. Dhariwal , D. Banerjee , N. Sen , K. Mitra , S. Bhowmick , K.K. Chattopadhyay","doi":"10.1016/j.jpcs.2025.112588","DOIUrl":"10.1016/j.jpcs.2025.112588","url":null,"abstract":"<div><div>The present work reports the successful synthesis of MoS<sub>2</sub>–ZnO hybrid using a two-step hydrothermal method. The properties of the synthesized samples were characterized by X-ray diffraction (XRD), field emission scanning electron microscopes (FESEM), X-ray photoelectron spectroscopy (XPS), Fourier transformed infrared (FTIR) and energy-dispersive x-ray (EDX) analysis.</div><div>FESEM results confirmed the successful synthesis of the MoS<sub>2</sub>–ZnO hybrids. XRD analysis indicated high crystallinity and purity of the MoS<sub>2</sub>–ZnO composites. The oxidation states of the different elements in the hybrid sample were confirmed from the XPS study.</div><div>The synthesized hybrid sample showed promise for its use as an electro-catalyst during the evolution of hydrogen by hydrogen evolution reaction (HER), which is much better compared to both the pure MoS<sub>2</sub> and ZnO. The betterment has been confirmed from the linear sweep voltammetry that showed the hybrid exhibited a high exchange current density, whereas the values of overpotential for pure MoS<sub>2</sub>, ZnO, and hybrid, respectively, came as 428, 427, and 420 mV. Additionally, the small Tafel slope of 283 mV/dec for the hybrid sample indicates its efficiency as an electrocatalyst for practical HER applications. The least value of onset potential (−0.111 V) for the hybrid sample also supports the above claim.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112588"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101683","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

Role of preferential orientation on the oxidation resistance of Cr coatings: A first-principles study

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112581

Kangkai Yan , Weijiu Huang , Yi Wang , Yanzheng Guo , Junjun Wang

Chromium (Cr) coatings are regarded one of the most effective strategies for mitigating oxidation in zirconium-based nuclear fuel cladding, particularly under high-temperature accident conditions. Experimental studies frequently report pronounced preferential orientations in Cr coatings on zirconium substrates, yet their specific influence on oxidation performance remains poorly characterized. Here, Cr coatings with (100), (110), and (211) orientations are systematically investigated to elucidate their role in oxidation resistance, with a particular focus on their oxygen adsorption and diffusion mechanisms, using density functional theory (DFT) calculations. The results reveal that oxygen atoms adsorb almost uniformly on Cr surfaces, favoring hollow sites across all three preferential orientations. The (110) surface exhibits the lowest adsorption energy for interstitial oxygen and the highest energy barrier for oxygen diffusion, indicating that oxygen penetration is most challenging on this surface, thereby enhancing the oxidation resistance of Cr coatings. In contrast, on the (100) and (211) surfaces, oxygen atoms readily interact with subsurface Cr atoms, facilitating inward diffusion and reducing oxidation resistance. This study elucidates the impact of preferential orientations on the oxidation resistance of Cr coatings and provides a theoretical foundation for developing coatings with enhanced resistance to oxidation.

{"title":"Role of preferential orientation on the oxidation resistance of Cr coatings: A first-principles study","authors":"Kangkai Yan , Weijiu Huang , Yi Wang , Yanzheng Guo , Junjun Wang","doi":"10.1016/j.jpcs.2025.112581","DOIUrl":"10.1016/j.jpcs.2025.112581","url":null,"abstract":"<div><div>Chromium (Cr) coatings are regarded one of the most effective strategies for mitigating oxidation in zirconium-based nuclear fuel cladding, particularly under high-temperature accident conditions. Experimental studies frequently report pronounced preferential orientations in Cr coatings on zirconium substrates, yet their specific influence on oxidation performance remains poorly characterized. Here, Cr coatings with (100), (110), and (211) orientations are systematically investigated to elucidate their role in oxidation resistance, with a particular focus on their oxygen adsorption and diffusion mechanisms, using density functional theory (DFT) calculations. The results reveal that oxygen atoms adsorb almost uniformly on Cr surfaces, favoring hollow sites across all three preferential orientations. The (110) surface exhibits the lowest adsorption energy for interstitial oxygen and the highest energy barrier for oxygen diffusion, indicating that oxygen penetration is most challenging on this surface, thereby enhancing the oxidation resistance of Cr coatings. In contrast, on the (100) and (211) surfaces, oxygen atoms readily interact with subsurface Cr atoms, facilitating inward diffusion and reducing oxidation resistance. This study elucidates the impact of preferential orientations on the oxidation resistance of Cr coatings and provides a theoretical foundation for developing coatings with enhanced resistance to oxidation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112581"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099091","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

Effect of bromine depletion and oxidization on magnetic, mechanical, and optical properties of CrSBr semiconductor

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112589

D.L. Gusenkov , A.I. Tiurin , M.V. Bakhmetiev , E.I. Kunitsyna , E.O. Chiglintsev , M.K. Tatmyshevskiy , A.I. Chernov , R.B. Morgunov

Variations in the physical properties of 2D semiconductors due to differing growth conditions present challenges for the reliable design of nanodevices. In this study, we analyzed the chemical composition and physical properties of several commercially grown CrSBr samples and observed that detailed characterization can reveal differences in magnetic and optical properties, which can be explained by crystal heterogeneity. A reduction in bromine content was clearly detected in bulk material through magnetic studies, although it was not always identified by Raman scattering. The samples exhibited variations in chemical composition due to bromine depletion in one of them. This depletion led to a shift in the critical temperature for a paramagnetic-to-metamagnetic transition from 132 K to 120 K in the non-stoichiometric sample. The critical temperature of 120 K, along with XRD spectra, aligns well with those typical of the Cr₂S₃ phase. Bromine depletion promotes the nucleation of the Cr₂S₃ phase, which coexists with the primary CrSBr phase. Mechanical exfoliation of bromine-depleted CrSBr crystals produced single flakes with characteristic CrSBr spectra, along with a small number of additional flakes exhibiting different compositions. We further investigated the mechanical properties of CrSBr bulk material. In the surface layer (up to 0.5 μm deep), we observed deviations in nanohardness relative to the bulk material. Nanoindentation measurements revealed a hardness of 3 GPa and a Young's modulus of 45 GPa at deeper indentation into the bulk.

{"title":"Effect of bromine depletion and oxidization on magnetic, mechanical, and optical properties of CrSBr semiconductor","authors":"D.L. Gusenkov , A.I. Tiurin , M.V. Bakhmetiev , E.I. Kunitsyna , E.O. Chiglintsev , M.K. Tatmyshevskiy , A.I. Chernov , R.B. Morgunov","doi":"10.1016/j.jpcs.2025.112589","DOIUrl":"10.1016/j.jpcs.2025.112589","url":null,"abstract":"<div><div>Variations in the physical properties of 2D semiconductors due to differing growth conditions present challenges for the reliable design of nanodevices. In this study, we analyzed the chemical composition and physical properties of several commercially grown CrSBr samples and observed that detailed characterization can reveal differences in magnetic and optical properties, which can be explained by crystal heterogeneity. A reduction in bromine content was clearly detected in bulk material through magnetic studies, although it was not always identified by Raman scattering. The samples exhibited variations in chemical composition due to bromine depletion in one of them. This depletion led to a shift in the critical temperature for a paramagnetic-to-metamagnetic transition from 132 K to 120 K in the non-stoichiometric sample. The critical temperature of 120 K, along with XRD spectra, aligns well with those typical of the Cr<sub>2</sub>S<sub>3</sub> phase. Bromine depletion promotes the nucleation of the Cr<sub>2</sub>S<sub>3</sub> phase, which coexists with the primary CrSBr phase. Mechanical exfoliation of bromine-depleted CrSBr crystals produced single flakes with characteristic CrSBr spectra, along with a small number of additional flakes exhibiting different compositions. We further investigated the mechanical properties of CrSBr bulk material. In the surface layer (up to 0.5 μm deep), we observed deviations in nanohardness relative to the bulk material. Nanoindentation measurements revealed a hardness of 3 GPa and a Young's modulus of 45 GPa at deeper indentation into the bulk.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112589"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099088","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

Introducing a sustainable strontium-based double perovskite solar cell exceeding 32 % efficiency for advanced solar technology

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112582

Basra Sultana , Abu Bakkar , Okba Saidani , Sagar Bhattarai , Ahmad Irfan , Md. Ferdous Rahman

Perovskites are highly promising materials for photovoltaic (PV) technology due to their superior optical properties, cost-effectiveness, high efficiency, and lightweight nature. This study proposes a novel dual-absorber PV device featuring strontium arsenic iodide (Sr₃AsI₃) as the top layer and strontium phosphorus iodide (Sr₃PI₃) as the bottom layer, analyzed using SCAPS-1D simulations. The research investigates the influence of absorber thickness, doping concentrations, and defect densities on electrical parameters such as V_OC, J_SC, FF, and PCE, alongside the effects of temperature and resistance (shunt and series). Initial simulations of two single-junction PSCs yielded PCEs of 29.93 % for FTO/CdS/Sr₃PI₃/Au and 30.09 % for FTO/CdS/Sr₃AsI₃/Au. Upon optimization, the dual-absorber PSC (Al/FTO/CdS/Sr₃AsI₃/Sr₃PI₃/Au) achieved a maximum PCE of 32.20 %, with a V_OC of 1.02 V, J_SC of 36.50 mA/cm², and an FF of 86.80 %. This study provides valuable insights and practical strategies for the development of cost-effective, thin-film PSCs based on Sr₃AsI₃/Sr₃PI₃.

{"title":"Introducing a sustainable strontium-based double perovskite solar cell exceeding 32 % efficiency for advanced solar technology","authors":"Basra Sultana , Abu Bakkar , Okba Saidani , Sagar Bhattarai , Ahmad Irfan , Md. Ferdous Rahman","doi":"10.1016/j.jpcs.2025.112582","DOIUrl":"10.1016/j.jpcs.2025.112582","url":null,"abstract":"<div><div>Perovskites are highly promising materials for photovoltaic (PV) technology due to their superior optical properties, cost-effectiveness, high efficiency, and lightweight nature. This study proposes a novel dual-absorber PV device featuring strontium arsenic iodide (Sr<sub>3</sub>AsI<sub>3</sub>) as the top layer and strontium phosphorus iodide (Sr<sub>3</sub>PI<sub>3</sub>) as the bottom layer, analyzed using SCAPS-1D simulations. The research investigates the influence of absorber thickness, doping concentrations, and defect densities on electrical parameters such as V<sub>OC</sub>, J<sub>SC</sub>, FF, and PCE, alongside the effects of temperature and resistance (shunt and series). Initial simulations of two single-junction PSCs yielded PCEs of 29.93 % for FTO/CdS/Sr<sub>3</sub>PI<sub>3</sub>/Au and 30.09 % for FTO/CdS/Sr<sub>3</sub>AsI<sub>3</sub>/Au. Upon optimization, the dual-absorber PSC (Al/FTO/CdS/Sr<sub>3</sub>AsI<sub>3</sub>/Sr<sub>3</sub>PI<sub>3</sub>/Au) achieved a maximum PCE of 32.20 %, with a V<sub>OC</sub> of 1.02 V, J<sub>SC</sub> of 36.50 mA/cm<sup>2</sup>, and an FF of 86.80 %. This study provides valuable insights and practical strategies for the development of cost-effective, thin-film PSCs based on Sr<sub>3</sub>AsI<sub>3</sub>/Sr<sub>3</sub>PI<sub>3</sub>.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112582"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101671","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

Application of GO-integrated CeMnO3 composite for high-efficiency electrochemical process

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-20 DOI: 10.1016/j.jpcs.2025.112576

Taghrid S. Alomar , Najla AlMasoud , Mahmood Ali , Amal A. Al-wallan , Hafiz Muhammad Tahir , Zeinhom M. El-Bahy

Energy conversion and storage technologies are currently receiving a lot of attention because they offer solution for growing energy problems. The present work reported on the fabrication of CeMnO₃/GO nanocomposite through a hydrothermal method. Different analytical strategies have been employed for the physical and electrochemical analysis. The capacitance (C_s) values of prepared composite were 1106 F/g with specific energy (S_E) 62 Wh/Kg and specific power (S_P) 315 W/kg at current density 1 A/g which showed stability even after 3000th cycle for 50 h. The synthesized CeMnO₃/GO composite possessed overpotentials (η) of 213 mV and Tafel slope value of 36 mV/dec determined from CV analysis for water splitting studies. The addition of graphene oxide to CeMnO₃, improves interfacial area and facilitates faster charge transport which results improvement in electrochemical performance. The Nyquist plot examines smaller charge transfer resistance value of 0.87 Ω for CeMnO₃@GO nanocomposite. The material's remarkable stability suggested its potential for storing energy for supercapacitor applications.

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引用次数: 0

A steel mesh coated cobalt tungstate microflowers as efficient binder-free electrodes for supercapacitors and oxygen evolution reactions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-19 DOI: 10.1016/j.jpcs.2025.112579

Neha C. Patil , Umesh V. Shembade , Mayuri G. Magadum , Jaywant V. Mane , Dnyandevo N. Zambare , Tanaji R. Bhosale , Annasaheb V. Moholkar , Sandeep B. Wategaonkar

This research successfully synthesized cobalt tungstate (CoWO₄) microflowers on flexible steel mesh (CoW-SM) using the successive ionic layer adsorption and reaction (SILAR) technique for water splitting and energy storage applications. The physicochemical characterization revealed an amorphous structure with a non-uniform, microflower-like (MFs) morphology, which siginifies the better electrochemical performance. Further, X-ray photoelectron spectroscopy (XPS) analysis confirmed the formation of high-purity CoWO₄ Fs. Additionally, the specific surface area (SSA) was determined using N₂ adsorption/desorption, with the optimized sample exhibiting an SSA of 35.4 m²/g and an average pore diameter of 3.24 nm. In contrast to physiochemical analysis, the electrochemical and electrocatalytic investigations were conducted using a three-electrode system. As a result, the (CoWO₄) CoW–C electrode demonstrated exceptional performance, achieving a maximum capacitance (Cs) of 697 F/g and a capacity of 87 mAh/g at a current density of 5 mA/cm². Furthermore, the CoW–C electrode exhibited superior electrocatalytic properties in 1 M KOH, with a low Tafel slope (94 mV/dec), a small overpotential (220 mV), and a high electrochemically active surface area (ECSA) of 78 cm², alongside excellent durability over 5 hours. Therefore, these findings highlight the significant potential of the synthesized CoWO₄ MFs for high-performance supercapacitors and water-splitting applications.

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引用次数: 0

Analysis of the suppression of the ferroelectric-paraeletric transition and its Curie's temperature in a doped host-structure niobate

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-18 DOI: 10.1016/j.jpcs.2025.112578

M.A.L. Nobre , F.R. Praxedes , U.F. Kaneko , F.F. Ivashita , A. Paesano Jr. , S. Lanfredi

Fe-doped potassium-strontium niobate solid solution with centrosymmetric space group was engineered from ferroelectric KSr₂Nb₅O₁₅ host-structure, a classical structure with non-centrosymmetric space-group. A single-phase and crystalline solid solution was prepared via solid state reaction after mechanical mixture of oxides via High Energy Ball Milling. Structural properties of this non-stoichiometric solid solution were investigated by X-ray Diffraction, Raman spectroscopy, X-ray Absorption spectroscopy and Mössbauer spectroscopy. The analyses showed non-isovalent Fe³⁺ cations bi-site substitution on the Nb⁵⁺ cations octahedral sites. The development of a non-ferroelectric state (centrosymmetric) was observed from niobium substitution by Fe³⁺, suppressing ferroelectric-paraelectric phase transition. Further, the absence of Curie's temperature with a non-ferroelectric state was characterized by high-temperature Dielectric spectroscopy, from room temperature up to 965 K. Non-stoichiometric KSr₂(FeNb₄)O_15-δ exhibited semiconductor character with negative temperature coefficient. Centrosymmetric space group and covalent character niobium oxygen bond stemming induction of non-polar ferroelectric configuration are discussed.

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引用次数: 0